{"id":3830,"npaid":"NPA003830","original_name":"Anabaenopeptin H","mol_formula":"C46H70N10O10","mol_weight":"923.1260","exact_mass":"922.5276","inchikey":"FUQPCSMHHDRTPK-KUIUNYDASA-N","smiles":"CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O","cluster_id":415,"node_id":374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26H2,1-5H3,(H,49,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,50)(H2,52,53,66)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1","m_plus_h":"923.5349","m_plus_na":"945.5168","origin_reference":{"doi":"10.1016/s0960-894x(99)00191-2","pmid":10340607,"authors":"Itou, Y; Suzuki, S; Ishida, K; Murakami, M","title":"Anabaenopeptins G and H, potent carboxypeptidase A inhibitors from the cyanobacterium Oscillatoria agardhii (NIES-595)","journal":"Bioorganic and Medicinal Chemistry Letters","year":1999,"volume":"9","issue":"9","pages":"1243-1246"},"origin_organism":{"id":2269,"type":"Bacterium","genus":"Oscillatoria","species":"agardhii (NIES-595)","taxon":{"id":481,"name":"Oscillatoria","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1158,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0960-894x(99)00191-2","structure_smiles":"CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001627"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Guanidines","Hydrocarbon derivatives","Lactams","Macrolactams","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","Oligopeptides","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen 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These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Macrolactam","N-carbamoyl-alpha-amino acid","N-carbamoyl-alpha-amino acid or derivatives","Alpha-amino acid or derivatives","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Tertiary carboxylic acid amide","Carboxamide group","Guanidine","Lactam","Carbonic acid derivative","Secondary carboxylic acid amide","Urea","Azacycle","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Carboxylic acid","Carboximidamide","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002403","name":"N-carbamoyl-alpha amino acids","chemont_id":"CHEMONTID:0002403","description":"Compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  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/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/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/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/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"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/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/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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-carbamoyl-amino acid (CHEBI:21689)","azamacrocycle (CHEBI:52898)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","ureas (CHEBI:47857)","guanidines (CHEBI:24436)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anabaenopeptins","Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}