{"id":7584,"npaid":"NPA007584","original_name":"GE20372 B","mol_formula":"C30H41N7O7","mol_weight":"611.7000","exact_mass":"611.3067","inchikey":"DYNPEHYVIZVLIF-GRUCGOEVSA-N","smiles":"CC(C)C(C(=O)N[C@H](CC1=CC=CC=C1)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O","cluster_id":283,"node_id":257,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H41N7O7/c1-18(2)25(27(41)34-21(17-38)15-19-7-4-3-5-8-19)37-26(40)23(9-6-14-33-29(31)32)35-30(44)36-24(28(42)43)16-20-10-12-22(39)13-11-20/h3-5,7-8,10-13,17-18,21,23-25,39H,6,9,14-16H2,1-2H3,(H,34,41)(H,37,40)(H,42,43)(H4,31,32,33)(H2,35,36,44)/t21-,23?,24?,25?/m1/s1","m_plus_h":"612.3140","m_plus_na":"634.2959","origin_reference":{"doi":"10.7164/antibiotics.48.332","pmid":7775273,"authors":"STEFANELLI, S.; CAVALETTI, L.; SARUBBI, E.; RAGG, E.; COLOMBO, L.; SELVA, E.","title":"GE20372 Factor A and B. New HIV-l Protease Inhibitors, Produced by Streptomyces sp. ATCC 55925","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"4","pages":"332-334"},"origin_organism":{"id":3455,"type":"Bacterium","genus":"Streptomyces","species":"sp. ATCC 55925","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":"10.7164/antibiotics.48.332","structure_smiles":"CC(C)C(C(=O)N[C@H](CC1=CC=CC=C1)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005716841%GE-20372-A/B%3"},{"external_db_name":"npmrd","external_db_code":"NP0022484"}],"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":"CC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)NC(Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C=O","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=DYNPEHYVIZVLIF-GRUCGOEVSA-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":["1-hydroxy-2-unsubstituted benzenoids","Aldehydes","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Arginine and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dipeptides","Fatty Acyls","Fatty amides","Guanidines","Hydrocarbon derivatives","Imines","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Secondary carboxylic acid amides","Tyrosine and derivatives","Ureas","Valine and derivatives"],"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 dipeptides. 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compound","Organic nitrogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement 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the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002403","name":"N-carbamoyl-alpha amino acids","chemont_id":"CHEMONTID:0002403","description":"Compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","arginine derivative (CHEBI:22617)","valine derivative (CHEBI:27267)","N-carbamoyl-amino acid (CHEBI:21689)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","guanidines (CHEBI:24436)","carboxamide (CHEBI:37622)","ureas (CHEBI:47857)","carbonyl compound (CHEBI:36586)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","aldehyde (CHEBI:17478)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","nitrogen molecular entity (CHEBI:51143)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}