{"id":27369,"npaid":"NPA027369","original_name":"Bisebromoamide","mol_formula":"C51H72BrN7O8S","mol_weight":"1023.1490","exact_mass":"1021.4346","inchikey":"XNEWSWFKSIOKDS-NMKCGMRTSA-N","smiles":"CCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@]1(C)CSC([C@@H]2C[C@H](C)CN2C(=O)[C@@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)C)=N1","cluster_id":3672,"node_id":2760,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H72BrN7O8S/c1-12-41(60)37-19-16-22-58(37)46(64)39(26-33-17-14-13-15-18-33)57(11)45(63)36(23-30(2)3)54-49(67)51(9)29-68-43(55-51)38-24-31(4)28-59(38)47(65)40(27-34-20-21-42(61)35(52)25-34)56(10)44(62)32(5)53-48(66)50(6,7)8/h13-15,17-18,20-21,25,30-32,36-40,61H,12,16,19,22-24,26-29H2,1-11H3,(H,53,66)(H,54,67)/t31-,32-,36+,37-,38-,39-,40+,51+/m0/s1","m_plus_h":"1022.4419","m_plus_na":"1044.4238","origin_reference":{"doi":"10.1021/ol9020546","pmid":19803465,"authors":"Teruya T; Sasaki H; Fukazawa H; Suenaga K","title":"Bisebromoamide, a potent cytotoxic peptide from the marine cyanobacterium Lyngbya sp.: isolation, stereostructure, and biological activity.","journal":"Organic Letters","year":2009,"volume":"11","issue":"21","pages":"5062-5065"},"origin_organism":{"id":887,"type":"Bacterium","genus":"Lyngbya","species":"sp.","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/ol101021v","structure_smiles":"CCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@]1(C)CSC([C@@H]2C[C@H](C)CN2C(=O)[C@@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)C)=N1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ol9020546","structure_smiles":"CCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@]1(C)CSC([C@@H]2C[C@H](C)CN2C(=O)[C@@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)C)=N1","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ol101021v","structure_smiles":"CCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@]1(C)CSC([C@@H]2C[C@H](C)CN2C(=O)[C@@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)C)=N1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008796"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","Leucine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","Amphetamine or derivatives","2-halophenol","N-acylpyrrolidine","2-bromophenol","Thiazolecarboxamide","1-hydroxy-2-unsubstituted benzenoid","Bromobenzene","Halobenzene","Phenol","N-acyl-amine","Monocyclic benzene moiety","Imidothiolactone","Aryl halide","Aryl bromide","Benzenoid","Meta-thiazoline","Thiazole","Tertiary carboxylic acid amide","Pyrrolidine","Carboxamide group","Ketone","Secondary carboxylic acid amide","Organoheterocyclic compound","Organic 1,3-dipolar compound","Azacycle","Propargyl-type 1,3-dipolar organic compound","Organooxygen compound","Organic oxygen compound","Organopnictogen compound","Carbonyl group","Organic nitrogen compound","Organic oxide","Hydrocarbon derivative","Organohalogen compound","Organobromide","Organonitrogen compound","Aromatic heteromonocyclic 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/C0004329","name":"Leucine and derivatives","chemont_id":"CHEMONTID:0004329","description":"Compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"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/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"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/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002768","name":"O-bromophenols","chemont_id":"CHEMONTID:0002768","description":"Bromophenols carrying a iodine at the C2 position of the benzene ring."},{"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/C0001098","name":"Bromobenzenes","chemont_id":"CHEMONTID:0001098","description":"Organic compounds containing a bromine atom attached to a benzene ring."},{"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/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001029","name":"Aryl bromides","chemont_id":"CHEMONTID:0001029","description":"Organic compounds containing the acyl bromide functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["leucine derivative (CHEBI:47003)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","amphetamines (CHEBI:35338)","aromatic amide (CHEBI:62733)","thiazoles (CHEBI:48901)","N-acylpyrrolidine (CHEBI:46766)","bromophenol (CHEBI:33624)","phenols (CHEBI:33853)","organobromine compound (CHEBI:37141)","fatty amide (CHEBI:29348)","heterocyclic compound (CHEBI:5686)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","carboxamide (CHEBI:37622)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","aromatic carboxylic acid (CHEBI:33859)","pyrrolidines (CHEBI:38260)","halophenol (CHEBI:38856)","organohalogen compound (CHEBI:36684)","lipid (CHEBI:18059)","haloarene (CHEBI:50887)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptide (CHEBI:16670)","amino acid (CHEBI:33709)"],"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"]}}