{"id":17719,"npaid":"NPA017719","original_name":"Berninamycin B","mol_formula":"C51H51N15O14S","mol_weight":"1130.1270","exact_mass":"1129.3461","inchikey":"VFTYJPKNFPTPRA-KFSKHFNISA-N","smiles":"C/C=C\\1/C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C6=NC(=CS6)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C","cluster_id":275,"node_id":249,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H51N15O14S/c1-13-29-50-66-36(27(12)80-50)47(77)56-22(7)41(71)63-33(18(2)3)44(74)58-24(9)49-65-35(26(11)79-49)46(76)55-21(6)40(70)57-23(8)48-61-31(16-78-48)37-28(51-62-32(17-81-51)43(73)64-34(25(10)67)45(75)60-29)14-15-30(59-37)42(72)54-20(5)39(69)53-19(4)38(52)68/h13-18,25,33-34,67H,4-9H2,1-3,10-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,76)(H,56,77)(H,57,70)(H,58,74)(H,60,75)(H,63,71)(H,64,73)/b29-13-/t25-,33+,34+/m1/s1","m_plus_h":"1130.3534","m_plus_na":"1152.3353","origin_reference":{"doi":"10.7164/antibiotics.47.1466","pmid":7844041,"authors":"Lau; Rinehart","title":"Berninamycins B, C, and D, minor metabolites from Streptomyces bernensis","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"12","pages":"1466-1472"},"origin_organism":{"id":1238,"type":"Bacterium","genus":"Streptomyces","species":"bernensis","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.47.1466","structure_smiles":"C/C=C\\1/C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C6=NC(=CS6)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002363"},{"external_db_name":"npmrd","external_db_code":"NP0022527"}],"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":"C\\C=C1/NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)C(=C)NC(=O)[C@@H](NC(=O)C(=C)NC(=O)C2=C(C)OC1=N2)C(C)C)[C@@H](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=VFTYJPKNFPTPRA-KFSKHFNISA-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-heteroaryl carboxamides","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Macrolactams","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Peptides","Phenylpropanoids and polyketides","Primary carboxylic acid amides","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Thiazolecarboxylic acids and derivatives","Thiazoles"],"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 cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Cyclic alpha peptide","Macrolactam","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","Pyridine carboxylic acid or derivatives","2-heteroaryl carboxamide","Thiazolecarboxylic acid or derivatives","Pyridine","Heteroaromatic compound","Azole","Thiazole","Oxazole","Carboxamide group","Lactam","Secondary carboxylic acid amide","Primary carboxylic acid amide","Secondary alcohol","Azacycle","Oxacycle","Organoheterocyclic compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Organooxygen compound","Organic nitrogen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},"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/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"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/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002007","name":"Thiazolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002007","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"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/C0000083","name":"Oxazoles","chemont_id":"CHEMONTID:0000083","description":"Compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","oxazole (CHEBI:35790)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","azole (CHEBI:68452)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptide (CHEBI:16670)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}