{"id":22822,"npaid":"NPA022822","original_name":"Deimino-antipain","mol_formula":"C27H43N9O7","mol_weight":"605.6970","exact_mass":"605.3285","inchikey":"BSQUDBCOAFMVDB-KTYMLHDXSA-N","smiles":"CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@H](CCCNC(=O)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O","cluster_id":283,"node_id":257,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H43N9O7/c1-16(2)21(23(39)33-18(15-37)10-6-12-31-25(28)29)36-22(38)19(11-7-13-32-26(30)42)34-27(43)35-20(24(40)41)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,33,39)(H,36,38)(H,40,41)(H4,28,29,31)(H3,30,32,42)(H2,34,35,43)/t18?,19-,20-,21-/m0/s1","m_plus_h":"606.3358","m_plus_na":"628.3177","origin_reference":{"doi":"10.1021/jacs.6b06848","pmid":27797509,"authors":"Maxson, Tucker; Tietz, Jonathan I.; Hudson, Graham A.; Guo, Xiao Rui; Tai, Hua-Chia; Mitchell, Douglas A.","title":"Targeting Reactive Carbonyls for Identifying Natural Products and Their Biosynthetic Origins","journal":"Journal of the American Chemical Society","year":2016,"volume":"138","issue":"46","pages":"15157-15166"},"origin_organism":{"id":7562,"type":"Bacterium","genus":"Streptomyces","species":"albulus NRRL B-3066","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":"10.1021/jacs.6b06848","structure_smiles":"CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@H](CCCNC(=O)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001570"},{"external_db_name":"npmrd","external_db_code":"NP0015849"}],"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":"[H][C@@](CC1=CC=CC=C1)(NC(O)=N[C@@]([H])(CCCNC(O)=N)C(O)=N[C@@]([H])(C(C)C)C(O)=NC([H])(CCCNC(N)=N)C=O)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=BSQUDBCOAFMVDB-KTYMLHDXSA-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":["Aldehydes","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Guanidines","Hydrocarbon derivatives","Imines","Isoureas","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds"],"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 peptides. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","isourea (CHEBI:48379)","guanidines (CHEBI:24436)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","carboximidic acid (CHEBI:48378)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}