{"id":9917,"npaid":"NPA009917","original_name":"Cyclothiazomycin b1","mol_formula":"C61H69N21O13S7","mol_weight":"1528.8260","exact_mass":"1527.3429","inchikey":"GMFKDKZZMAPRGJ-GLERVACHSA-N","smiles":"C/C=C\\1/C(=O)NC2(C(=O)N[C@H](C(=O)NCC(=O)N/C(=C\\C)/C(=O)N3CCC[C@H]3C(=O)N[C@H](C4=C(C=CC(=N4)C5=NC(=CS5)C6=N[C@H](CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=N[C@H](CS9)C(=O)N[C@@H](CS2)C(=O)O)C(=O)N[C@H](C2=NC(CS2)C(=O)N1)CC(=O)N)C)CCCNC(=N)N)C","cluster_id":1442,"node_id":1194,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6-,29-7-/t25-,30-,32-,33+,34?,35+,39-,40-,61?/m0/s1","m_plus_h":"1528.3502","m_plus_na":"1550.3321","origin_reference":{"doi":"10.1016/j.bmc.2006.09.006","pmid":null,"authors":"Hashimoto, Masaru; Murakami, Takanori; Funahashi, Katsuyuki; Tokunaga, Takashi; Nihei, Ken-ichi; Okuno, Toshikatsu; Kimura, Takatsugu; Naoki, Hideo; Himeno, Hyouta","title":"An RNA polymerase inhibitor, cyclothiazomycin B1, and its isomer.","journal":"Bioorganic and Medicinal Chemistry","year":2006,"volume":"14","issue":"24","pages":"8259-8270"},"origin_organism":{"id":3977,"type":"Bacterium","genus":"Streptomyces","species":"sp. A307","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":"10.1016/j.bmc.2006.09.006","structure_smiles":"C/C=C\\1/C(=O)NC2(C(=O)N[C@H](C(=O)NCC(=O)N/C(=C\\C)/C(=O)N3CCC[C@H]3C(=O)N[C@H](C4=C(C=CC(=N4)C5=NC(=CS5)C6=N[C@H](CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=N[C@H](CS9)C(=O)N[C@@H](CS2)C(=O)O)C(=O)N[C@H](C2=NC(CS2)C(=O)N1)CC(=O)N)C)CCCNC(=N)N)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001145"},{"external_db_name":"npmrd","external_db_code":"NP0006590"}],"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)C2CSC(=N2)[C@H](CC(N)=O)NC(=O)C2=C3N=C(C=C2)C2=NC(=CS2)C2=N[C@H](CS2)C(=O)NC(=C)C2=NC(=CS2)C2=NC(=CS2)C2=N[C@H](CS2)C(=O)N[C@@H](CSC(C)(NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N\\C(=C/C)C(=O)N1CCC[C@H]1C(=O)N[C@H]3C)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=GMFKDKZZMAPRGJ-GLERVACHSA-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":["Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Beta amino acids and derivatives","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylthioethers","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidothioesters","Imidothiolactones","Imines","Lactams","Monocarboxylic 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","Peptides","Primary carboxylic acid amides","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyrrolidines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Thiazoles","Thiazolines","Thioethers","Thiohemiaminal 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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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/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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/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/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/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},{"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/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/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001666","name":"Thiohemiaminal derivatives","chemont_id":"CHEMONTID:0001666","description":"Compounds containing the thiohemiaminal group with the general structure R1SC(R2)(R3)N(R4)R5 (R1-R5=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"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/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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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":["cyclic peptide (CHEBI:23449)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","heterocyclic compound (CHEBI:5686)","organosulfur compound (CHEBI:33261)","pyridines (CHEBI:26421)","pyrrolidines (CHEBI:38260)","carboxamide (CHEBI:37622)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","guanidines (CHEBI:24436)","organonitrogen heterocyclic compound (CHEBI:38101)","dipolar compound (CHEBI:51151)","monocarboxylic acid (CHEBI:25384)","aliphatic sulfide (CHEBI:22327)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","imine (CHEBI:24783)","organic oxide (CHEBI:25701)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","azole (CHEBI:68452)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","carboxylic acid anion (CHEBI:29067)","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"]}}