{"id":33520,"npaid":"NPA033520","original_name":"Rc-AIP1","mol_formula":"C46H48N8O8S","mol_weight":"873.0050","exact_mass":"872.3316","inchikey":"VFQZHTKJLXJCSR-QFHAEXCESA-N","smiles":"O=C1NC(CO)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)N[C@@H](CS)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC2=CC=CC=C2)C(=O)NC1CC1=C[NH]C2=CC=CC=C12","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H48N8O8S/c55-24-39-45(61)50-36(19-27-14-16-30(56)17-15-27)42(58)54-40(25-63)46(62)52-37(20-28-22-47-33-12-6-4-10-31(28)33)43(59)49-35(18-26-8-2-1-3-9-26)41(57)51-38(44(60)53-39)21-29-23-48-34-13-7-5-11-32(29)34/h1-17,22-23,35-40,47-48,55-56,63H,18-21,24-25H2,(H,49,59)(H,50,61)(H,51,57)(H,52,62)(H,53,60)(H,54,58)/t35?,36?,37?,38?,39?,40-/m0/s1","m_plus_h":"873.3389","m_plus_na":"895.3208","origin_reference":{"doi":"10.1002/anie.202016378","pmid":33625794,"authors":"Molloy, Evelyn M.; Dell, Maria; Hänsch, Veit G.; Dunbar, Kyle L.; Feldmann, Romy; Oberheide, Ansgar; Seyfarth, Lydia; Kumpfmüller, Jana; Horch, Therese; Arndt, Hans-Dieter; Hertweck, Christian","title":"Enzyme-Primed Native Chemical Ligation Produces Autoinducing Cyclopeptides in Clostridia","journal":"Angewandte Chemie International Edition","year":2021,"volume":"60","issue":"19","pages":"10670-10679"},"origin_organism":{"id":10828,"type":"Bacterium","genus":"Ruminiclostridium","species":"cellulolyticum DSM 5812","taxon":{"id":1944,"name":"Ruminiclostridium","rank":"genus","taxon_db":"lpsn","external_id":"520414","ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":406,"name":"Clostridia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":186801},{"id":407,"name":"Eubacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":186802},{"id":1943,"name":"Oscillospiraceae","rank":"family","taxon_db":"lpsn","external_id":"1005","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.202016378","structure_smiles":"O=C1NC(CO)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)N[C@@H](CS)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)NC(CC2=CC=CC=C2)C(=O)NC1CC1=C[NH]C2=CC=CC=C12","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002328"}],"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":"OCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CS)NC(=O)C(CC2=CC=C(O)C=C2)NC1=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=VFQZHTKJLXJCSR-QFHAEXCESA-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","Alcohols and polyols","Alkylthiols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Cysteine and derivatives","Dialkylamines","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Lipids and lipid-like molecules","Macrolactams","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenols","Phenylpropanoids and polyketides","Pyrroles","Pyrrolines","Secondary amines","Serine and derivatives","Thiols","Tryptamines 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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