{"id":33532,"npaid":"NPA033532","original_name":"Anabaenopeptin 679","mol_formula":"C35H49N7O7","mol_weight":"679.8190","exact_mass":"679.3693","inchikey":"SWEIFQQRNGTQHC-HIGLYJDASA-N","smiles":"CC(C)[C@@H]1NC(=O)[C@H](NC(N)=O)CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O","cluster_id":415,"node_id":374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H49N7O7/c1-21(2)29-33(47)38-27(18-15-23-13-16-25(43)17-14-23)34(48)42(4)22(3)30(44)39-28(20-24-10-6-5-7-11-24)31(45)37-19-9-8-12-26(32(46)41-29)40-35(36)49/h5-7,10-11,13-14,16-17,21-22,26-29,43H,8-9,12,15,18-20H2,1-4H3,(H,37,45)(H,38,47)(H,39,44)(H,41,46)(H3,36,40,49)/t22-,26+,27-,28-,29-/m0/s1","m_plus_h":"680.3766","m_plus_na":"702.3585","origin_reference":{"doi":"10.1016/j.bmcl.2016.09.008","pmid":null,"authors":"Harms, Henrik; Kurita, Kenji L.; Pan, Li; Wahome, Paul G.; He, Haiyin; Kinghorn, A. Douglas; Carter, Guy T.; Linington, Roger G.","title":"Discovery of anabaenopeptin 679 from freshwater algal bloom material: Insights into the structure–activity relationship of anabaenopeptin protease inhibitors.","journal":"Bioorganic and Medicinal Chemistry Letters","year":2016,"volume":"26","issue":"20","pages":"4960-4965"},"origin_organism":{"id":97,"type":"Bacterium","genus":"Unknown-bacterium","species":"sp.","taxon":{"id":563,"name":"Unknown-bacterium","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.bmcl.2016.09.008","structure_smiles":"CC(C)[C@@H]1NC(=O)[C@H](NC(N)=O)CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(N)=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=SWEIFQQRNGTQHC-HIGLYJDASA-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","Alanine and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","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","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Tertiary carboxylic acid amides","Valine 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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