{"id":33063,"npaid":"NPA033063","original_name":"Berninamycin K","mol_formula":"C51H53N15O16S","mol_weight":"1164.1410","exact_mass":"1163.3515","inchikey":"ACSDUXDWMODDMW-QWICZQNUSA-N","smiles":"C=C(NC(=O)C(=C)NC(=O)C1=CC=C(C2=NC(C(=O)N[C@H](C(N)=O)[C@@H](C)O)=CS2)C(C2=COC(C(=C)NC(=O)C(=C)NC(=O)C3=C(C)OC(C(=C)NC(=O)[C@@H](NC(=O)C(=C)NC(=O)C4=C(C)OC(C(=O)CC)=N4)C(C)(C)O)=N3)=N2)=N1)C(N)=O","cluster_id":9536,"node_id":249,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H53N15O16S/c1-13-31(68)49-65-34(26(10)82-49)45(77)57-21(5)41(73)66-36(51(11,12)79)46(78)59-23(7)48-64-33(25(9)81-48)44(76)56-20(4)40(72)58-22(6)47-61-29(16-80-47)35-27(50-62-30(17-83-50)43(75)63-32(24(8)67)38(53)70)14-15-28(60-35)42(74)55-19(3)39(71)54-18(2)37(52)69/h14-17,24,32,36,67,79H,2-7,13H2,1,8-12H3,(H2,52,69)(H2,53,70)(H,54,71)(H,55,74)(H,56,76)(H,57,77)(H,58,72)(H,59,78)(H,63,75)(H,66,73)/t24-,32+,36-/m1/s1","m_plus_h":"1164.3588","m_plus_na":"1186.3407","origin_reference":{"doi":"10.1039/d1ob01759d","pmid":34617948,"authors":"De, Bidhan Chandra; Zhang, Wenjun; Zhang, Guangtao; Liu, Zhiwen; Tan, Bin; Zhang, Qingbo; Zhang, Liping; Zhang, Haibo; Zhu, Yiguang; Zhang, Changsheng","title":"Host-dependent heterologous expression of berninamycin gene cluster leads to linear thiopeptide antibiotics","journal":"Organic & Biomolecular Chemistry","year":2021,"volume":"19","issue":"41","pages":"8940-8946"},"origin_organism":{"id":8878,"type":"Bacterium","genus":"Streptomyces","species":"albus J1074","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":"10.1039/d1ob01759d","structure_smiles":"C=C(NC(=O)C(=C)NC(=O)C1=CC=C(C2=NC(C(=O)N[C@H](C(N)=O)[C@@H](C)O)=CS2)C(C2=COC(C(=C)NC(=O)C(=C)NC(=O)C3=C(C)OC(C(=C)NC(=O)[C@@H](NC(=O)C(=C)NC(=O)C4=C(C)OC(C(=O)CC)=N4)C(C)(C)O)=N3)=N2)=N1)C(N)=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002363"}],"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":"CCC(=O)C1=NC(C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C2=NC(C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C3=NC(=CC=C3C3=NC(=CS3)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)=C(C)O2)C(C)(C)O)=C(C)O1","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=ACSDUXDWMODDMW-QWICZQNUSA-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":["2,4,5-trisubstituted oxazoles","2-halopyridines","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Halopyridines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyridines","Imidothioesters","Imidothioic acids and derivatives","Imines","Ketimines","Ketones","Lipids and lipid-like molecules","Methylpyridines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxazoles","Peptides","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Secondary alcohols","Secondary ketimines","Sulfenyl compounds","Tertiary alcohols","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles","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 oligopeptides. 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