{"id":2698,"npaid":"NPA002698","original_name":"Cyclo-(L-Trp-L-Trp)","mol_formula":"C22H20N4O2","mol_weight":"372.4280","exact_mass":"372.1586","inchikey":"DNHODRZUCGXYKU-PMACEKPBSA-N","smiles":"C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1","m_plus_h":"373.1659","m_plus_na":"395.1478","origin_reference":{"doi":"10.4014/jmb.1007.07035","pmid":21193822,"authors":"Lee, Keyong Ho; Kim, Kye-Woong; Rhee, Ki-Hyeong","title":"Identification of Streptomyces sp. KH29, which produces an antibiotic substance processing an inhibitory activity against multidrug-resistant Acinetobacter baumannii","journal":"Journal of Microbiology and Biotechnology","year":2010,"volume":"20","issue":"12","pages":"1672-1676"},"origin_organism":{"id":1752,"type":"Bacterium","genus":"Streptomyces","species":"sp. KH29","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.4014/jmb.1007.07035","structure_smiles":"C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134538%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C29H32O8 / BUDDY: C21H32N8O3S2) with delta m/z 136.037 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851819%NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000078782%1%NCGC00160254-01!Cyclo(tryptophyltryptophyl)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974325%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C13H18N2O6) with delta m/z -74.037 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -1C,-4H,-3N,-1O|-3C,-6H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974326%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C17H21N3O2) with delta m/z -72.999 (putative explanation: Trp->Leu/Ile substitution; atomic difference: -5C,1H,-1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974327%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C11H11N9O2S) with delta m/z -39.084 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974328%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C20H19N3O2) with delta m/z -39.012 (putative explanation: Trp->Phe substitution; atomic difference: -2C,-1H,-1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974329%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C20H19N3O3) with delta m/z -23.015 (putative explanation: His->Asn substitution|Trp->Tyr substitution; atomic difference: -2C,-1H,-1N,1O|-2C,-1H,-1N,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974330%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C22H18N4O2) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974331%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C14H35N4O5P) with delta m/z -1.925 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974332%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C14H24N6O5S) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974333%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C13H22N6O9) with delta m/z 33.985 (putative explanation: Leu/Ile->Phe substitution; atomic difference: 3C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974334%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C27H22N4O3) with delta m/z 78.01 (putative explanation: unspecified|unspecified; atomic difference: 3C,3N|5C,2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009974335%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula: C29H32O8) with delta m/z 136.037 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134531%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C20H19N3O2 / BUDDY: C20H19N3O2) with delta m/z -39.012 (putative explanation: Trp->Phe substitution; atomic difference: -2C,-1H,-1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134528%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C13H18N2O6 / BUDDY: C17H18N2OS) with delta m/z -74.037 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -1C,-4H,-3N,-1O|-3C,-6H,-2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134529%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C17H21N3O2 / BUDDY: C17H21N3O2) with delta m/z -72.999 (putative explanation: Trp->Leu/Ile substitution; atomic difference: -5C,1H,-1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134530%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C11H11N9O2S / BUDDY: C18H11N3O4) with delta m/z -39.084 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134532%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C20H19N3O3 / BUDDY: C20H19N3O3) with delta m/z -23.015 (putative explanation: His->Asn substitution|Trp->Tyr substitution; atomic difference: -2C,-1H,-1N,1O|-2C,-1H,-1N,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134533%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C22H18N4O2 / BUDDY: C21H22O6) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134534%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C14H35N4O5P / BUDDY: C21H30N4O2) with delta m/z -1.925 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134535%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C14H24N6O5S / BUDDY: C22H20N4O3) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134536%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C13H22N6O9 / BUDDY: C22H22N4O2S) with delta m/z 33.985 (putative explanation: Leu/Ile->Phe substitution; atomic difference: 3C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012134537%Suspect related to NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione (predicted molecular formula SIRIUS: C27H22N4O3 / BUDDY: C27H22N4O3) with delta m/z 78.01 (putative explanation: unspecified|unspecified; atomic difference: 3C,3N|5C,2H,1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0009677"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"O=C1N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@H]1CC1=CNC2=CC=CC=C12","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=DNHODRZUCGXYKU-PMACEKPBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["2,5-dioxopiperazines","3-alkylindoles","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Dioxopiperazines","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperazines","Pyrroles","Secondary carboxylic acid amides","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.","substituents":["Alpha-amino acid or derivatives","3-alkylindole","Indole","Indole or derivatives","Dioxopiperazine","2,5-dioxopiperazine","1,4-diazinane","Piperazine","Substituted pyrrole","Benzenoid","Heteroaromatic compound","Pyrrole","Lactam","Carboxamide group","Secondary carboxylic acid amide","Azacycle","Organoheterocyclic compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003684","name":"2,5-dioxopiperazines","chemont_id":"CHEMONTID:0003684","description":"Organic heterocyclic compounds that contain a piperazine with the oxo groups at the 2- and 5-positions. Piperazine is a six-membered heterocyclic compound consisting of two nitrogen atoms and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","piperazinone (CHEBI:46846)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides","Indole diketopiperazine alkaloids (L-Trp, L-Trp)"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Small peptides","Peptide alkaloids"]}}