{"id":2986,"npaid":"NPA002986","original_name":"Brunsvicamide A","mol_formula":"C45H64N8O8","mol_weight":"845.0550","exact_mass":"844.4847","inchikey":"QOCMZEOVWQAOFT-YUVTWWCPSA-N","smiles":"CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O","cluster_id":415,"node_id":374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33+,34-,35-,36-,37-,38-/m0/s1","m_plus_h":"845.4920","m_plus_na":"867.4739","origin_reference":{"doi":"10.1021/jm060327w","pmid":16884299,"authors":"Müller, Daniela; Krick, Anja; Kehraus, Stefan; Mehner, Christian; Hart, Mark; Küpper, Frithjof C; Saxena, Krishna; Prinz, Heino; Schwalbe, Harald; Janning, Petra; Waldmann, Herbert; König, Gabriele M","title":"Brunsvicamides A-C: sponge-related cyanobacterial peptides with Mycobacterium tuberculosis protein tyrosine phosphatase inhibitory activity","journal":"Journal of Medicinal Chemistry","year":2006,"volume":"49","issue":"16","pages":"4871-4878"},"origin_organism":{"id":1894,"type":"Bacterium","genus":"Tychonema","species":"sp.","taxon":{"id":490,"name":"Tychonema","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":54312,"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":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":["10.1021/ol801064d"],"reassignments":[{"reference_doi":"10.1021/ol801064d","structure_smiles":"CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/jm060327w","structure_smiles":"CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ol801064d","structure_smiles":"CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577838%Brunsvicamide_A_53750_dereplictor_pv_2.53391e-11%3"},{"external_db_name":"npmrd","external_db_code":"NP0006497"}],"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@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=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=QOCMZEOVWQAOFT-YUVTWWCPSA-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":["3-alkylindoles","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isoleucine and derivatives","Lactams","Macrolactams","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenylpropanoids and polyketides","Pyrroles","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary carboxylic acid amides","Ureas"],"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 oligopeptides. 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