{"id":32995,"npaid":"NPA032995","original_name":"Pristinin A3","mol_formula":"C122H179N31O33S3","mol_weight":"2704.1590","exact_mass":"2702.2444","inchikey":"XKZLKDYMCFLUDM-BUODZYAESA-N","smiles":"C=C1NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C2CSC(C)C(N(C)C)C(=O)N/C(=C\\C)C(=O)C3CCCC3C(=O)NC(C(C)C)C(=O)N2)C(C)C)CSCC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC2C(=O)NC(CC3=CC=C(O)C=C3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NCC(=O)N/C=C\\SC2C)C(C)CC)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)/C(=C/C)NC1=O","cluster_id":9521,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C122H179N31O33S3/c1-27-55(8)92(120(184)139-57(10)97(161)126-49-88(156)127-58(11)107(171)152-93-70(23)188-44-43-123-87(155)48-125-96(160)56(9)135-112(176)81(41-42-89(157)158)143-113(177)82(145-121(93)185)45-72-37-39-74(154)40-38-72)151-109(173)69(22)134-102(166)62(15)130-99(163)60(13)128-98(162)59(12)129-100(164)61(14)131-103(167)64(17)136-116(180)85-51-187-50-84(115(179)138-66(19)105(169)142-79(29-3)111(175)144-83(114(178)147-85)46-73-47-124-80-36-31-30-33-75(73)80)146-106(170)67(20)140-118(182)90(53(4)5)149-108(172)68(21)133-101(165)63(16)132-104(168)65(18)137-117(181)86-52-189-71(24)94(153(25)26)122(186)141-78(28-2)95(159)76-34-32-35-77(76)110(174)150-91(54(6)7)119(183)148-86/h28-31,33,36-40,43-44,47,53-65,67-71,76-77,81-86,90-94,124,154H,19,27,32,34-35,41-42,45-46,48-52H2,1-18,20-26H3,(H,123,155)(H,125,160)(H,126,161)(H,127,156)(H,128,162)(H,129,164)(H,130,163)(H,131,167)(H,132,168)(H,133,165)(H,134,166)(H,135,176)(H,136,180)(H,137,181)(H,138,179)(H,139,184)(H,140,182)(H,141,186)(H,142,169)(H,143,177)(H,144,175)(H,145,185)(H,146,170)(H,147,178)(H,148,183)(H,149,172)(H,150,174)(H,151,173)(H,152,171)(H,157,158)/b44-43-,78-28-,79-29-","m_plus_h":"2703.2517","m_plus_na":"2725.2336","origin_reference":{"doi":"10.1371/journal.pbio.3001026","pmid":33351797,"authors":"Kloosterman, Alexander M.; Cimermancic, Peter; Elsayed, Somayah S.; Du, Chao; Hadjithomas, Michalis; Donia, Mohamed S.; Fischbach, Michael A.; van Wezel, Gilles P.; Medema, Marnix H.","title":"Expansion of RiPP biosynthetic space through integration of pan-genomics and machine learning uncovers a novel class of lantibiotics","journal":"PLoS Biology","year":2020,"volume":"18","issue":"12 ","pages":"e3001026"},"origin_organism":{"id":10683,"type":"Bacterium","genus":"Streptomyces","species":"pristinaespiralis ATCC 25468","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":"10.1371/journal.pbio.3001026","structure_smiles":"C=C1NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C2CSC(C)C(N(C)C)C(=O)N/C(=C\\C)C(=O)C3CCCC3C(=O)NC(C(C)C)C(=O)N2)C(C)C)CSCC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC2C(=O)NC(CC3=CC=C(O)C=C3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NCC(=O)N/C=C\\SC2C)C(C)CC)NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)/C(=C/C)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002303"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CCC(C)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CSCC(NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C2CSC(C)C(N(C)C)C(=O)N\\C(=C/C)C(=O)C3CCCC3C(=O)NC(C(C)C)C(=O)N2)C(C)C)C(=O)NC(=C)C(=O)N\\C(=C/C)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)N1)C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC1C(C)S\\C=C/NC(=O)CNC(=O)C(C)NC(=O)C(CCC(O)=O)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=XKZLKDYMCFLUDM-BUODZYAESA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alanine and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Amines","Amino acids","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","Cyclic peptides","Cysteine and derivatives","Dialkylamines","Dialkylthioethers","Enones","Fatty Acyls","Fatty amides","Glutamic acid and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isoleucine and derivatives","Ketones","Lactams","Lipids and lipid-like molecules","Macrolactams","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic Polymers","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","Polypeptides","Pyrroles","Pyrrolines","Secondary amines","Sulfenyl compounds","Tertiary amines","Thioenol ethers","Thioethers","Trialkylamines","Tryptamines and derivatives","Valine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. 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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/C0000183","name":"Tryptamines and derivatives","chemont_id":"CHEMONTID:0000183","description":"Compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the 3-position by an ethanamine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"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/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four 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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). 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