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PredicateValue (sorted: default)
rdfs:label
"10-CF3C(OH)2-DDACTHF"
rdf:type
ns1:drugs
ns1:description
" experimental This compound belongs to the hippuric acid derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Hippuric Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzamides N-acyl-alpha Amino Acids Beta Amino Acids and Derivatives Aromatic Monoterpenes Benzoyl Derivatives Amino Fatty Acids Aminopyrimidines and Derivatives Diazinanes Dicarboxylic Acids and Derivatives Secondary Carboxylic Acid Amides Polyols Fluorohydrins Carbonyl Hydrates Carboxylic Acids Dialkylamines Aminals Enolates Polyamines Monoalkylamines Organofluorides Alkyl Fluorides beta amino acid or derivative alpha-amino acid or derivative monoterpene aromatic monoterpene p-cymene benzoyl aminopyrimidine dicarboxylic acid derivative 1,3-diazinane fluorohydrin secondary carboxylic acid amide halohydrin polyol carboxamide group carboxylic acid derivative aminal polyamine enolate secondary aliphatic amine secondary amine carboxylic acid carbonyl hydrate amine primary aliphatic amine organohalogen organofluoride primary amine organonitrogen compound alkyl halide alkyl fluoride Hydrolyzed Form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid logP -2.3 ALOGPS logS -2.7 ALOGPS Water Solubility 1.04e+00 g/l ALOGPS logP -3.8 ChemAxon IUPAC Name (2R)-2-({4-[(3S)-6-[(2R,4S,5R)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid ChemAxon Traditional IUPAC Name 10-CF3C(OH)2-ddacthf ChemAxon Molecular Weight 549.4975 ChemAxon Monoisotopic Weight 549.204647576 ChemAxon SMILES N[C@@H]1N[C@H](N)[C@@H](CCC[C@@H](C2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1 ChemAxon Molecular Formula C22H30F3N5O8 ChemAxon InChI InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1 ChemAxon InChIKey InChIKey=KOLDLUFBEMUZIM-WUAYEBGVSA-N ChemAxon Polar Surface Area (PSA) 237.33 ChemAxon Refractivity 122.56 ChemAxon Polarizability 50.66 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 2.84 ChemAxon pKa (strongest basic) 7.33 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936711 PubChem Substance 46505325 PDB KEU BE0000882 Trifunctional purine biosynthetic protein adenosine-3 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Trifunctional purine biosynthetic protein adenosine-3 Nucleotide transport and metabolism ATP + 5-phospho-D-ribosylamine + glycine = ADP + phosphate + 1-N-(5-phospho-D-ribosyl)glycinamide GART None 6.68 107768.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4163 GenAtlas GART GeneCards GART GenBank Gene Database X54199 GenBank Protein Database 31642 UniProtKB P22102 UniProt Accession PUR2_HUMAN AIR synthase AIRS EC 2.1.2.2 EC 6.3.3.1 EC 6.3.4.13 GAR transformylase GARS GART Glycinamide ribonucleotide synthetase Phosphoribosyl-aminoimidazole synthetase Phosphoribosylformylglycinamidine cyclo-ligase Phosphoribosylglycinamide formyltransferase Phosphoribosylglycinamide synthetase >Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase MAARVLIIGSGGREHTLAWKLAQSHHVKQVLVAPGNAGTACSEKISNTAISISDHTALAQ FCKEKKIEFVVVGPEAPLAAGIVGNLRSAGVQCFGPTAEAAQLESSKRFAKEFMDRHGIP TAQWKAFTKPEEACSFILSADFPALVVKASGLAAGKGVIVAKSKEEACKAVQEIMQEKAF GAAGETIVIEELLDGEEVSCLCFTDGKTVAPMPPAQDHKRLLEGDGGPNTGGMGAYCPAP QVSNDLLLKIKDTVLQRTVDGMQQEGTPYTGILYAGIMLTKNGPKVLEFNCRFGDPECQV ILPLLKSDLYEVIQSTLDGLLCTSLPVWLENHTALTVVMASKGYPGDYTKGVEITGFPEA QALGLEVFHAGTALKNGKVVTHGGRVLAVTAIRENLISALEEAKKGLAAIKFEGAIYRKD VGFRAIAFLQQPRSLTYKESGVDIAAGNMLVKKIQPLAKATSRSGCKVDLGGFAGLFDLK AAGFKDPLLASGTDGVGTKLKIAQLCNKHDTIGQDLVAMCVNDILAQGAEPLFFLDYFSC GKLDLSVTEAVVAGIAKACGKAGCALLGGETAEMPDMYPPGEYDLAGFAVGAMERDQKLP HLERITEGDVVVGIASSGLHSNGFSLVRKIVAKSSLQYSSPAPDGCGDQTLGDLLLTPTR IYSHSLLPVLRSGHVKAFAHITGGGLLENIPRVLPEKLGVDLDAQTWRIPRVFSWLQQEG HLSEEEMARTFNCGVGAVLVVSKEQTEQILRDIQQHKEEAWVIGSVVARAEGSPRVKVKN LIESMQINGSVLKNGSLTNHFSFEKKKARVAVLISGTGSNLQALIDSTREPNSSAQIDIV ISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILS GPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEA VPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEE >3033 bp ATGGCAGCCCGAGTACTTATAATTGGCAGTGGAGGAAGGGAACATACGCTGGCCTGGAAA CTTGCACAGTCTCATCATGTCAAACAAGTGTTGGTTGCCCCAGGAAACGCAGGCACTGCC TGCTCTGAAAAGATTTCAAATACCGCCATCTCAATCAGTGACCACACTGCCCTTGCTCAA TTCTGCAAAGAGAAGAAAATTGAATTTGTAGTTGTTGGACCAGAAGCACCTCTGGCTGCT GGGATTGTTGGGAACCTGAGGTCTGCAGGAGTGCAATGCTTTGGCCCAACAGCAGAAGCG GCTCAGTTAGAGTCCAGCAAAAGGTTTGCCAAAGAGTTTATGGACAGACATGGAATCCCA ACCGCACAATGGAAGGCTTTCACCAAACCTGAAGAAGCCTGCAGCTTCATTTTGAGTGCA GACTTCCCTGCTTTGGTTGTGAAGGCCAGTGGTCTTGCAGCTGGAAAAGGGGTGATTGTT GCAAAGAGCAAAGAAGAGGCCTGCAAAGCTGTACAAGAGATCATGCAGGAGAAAGCCTTT GGGGCAGCTGGAGAAACAATTGTCATTGAAGAACTTCTTGACGGAGAAGAGGTGTCGTGT CTGTGTTTCACTGATGGCAAGACTGTGGCCCCCATGCCCCCAGCACAGGACCATAAGCGA TTACTGGAGGGAGATGGTGGCCCTAACACAGGGGGAATGGGAGCCTATTGTCCAGCCCCT CAGGTTTCTAATGATCTATTACTAAAAATTAAAGATACTGTTCTTCAGAGGACAGTGGAT GGCATGCAGCAAGAGGGTACTCCATATACAGGTATTCTCTATGCTGGAATAATGCTGACC AAGAATGGCCCAAAAGTTCTAGAGTTTAATTGCCGTTTTGGTGATCCAGAGTGCCAAGTA ATCCTCCCACTTCTTAAAAGTGATCTTTATGAAGTGATTCAGTCCACCTTAGATGGACTG CTCTGCACATCTCTGCCTGTTTGGCTAGAAAACCACACCGCCCTAACTGTTGTCATGGCA AGTAAAGGTTATCCTGGAGACTACACCAAGGGTGTAGAGATAACAGGGTTTCCTGAGGCT CAAGCTCTAGGACTGGAGGTGTTCCATGCAGGCACTGCCCTCAAAAATGGCAAAGTAGTA ACTCATGGGGGTAGAGTTCTTGCAGTCACAGCCATCCGGGAAAATCTCATATCAGCCCTT GAGGAAGCCAAGAAAGGACTAGCTGCTATAAAGTTTGAGGGAGCAATTTATAGGAAAGAC GTCGGCTTTCGTGCCATAGCTTTCCTCCAGCAGCCCAGGAGTTTGACTTACAAGGAATCT GGAGTAGATATCGCAGCTGGAAATATGCTGGTCAAGAAAATTCAGCCTTTAGCAAAAGCC ACTTCCAGATCAGGCTGTAAAGTTGATCTTGGAGGTTTTGCTGGTCTTTTTGATTTAAAA GCAGCTGGTTTCAAAGATCCCCTTCTGGCCTCTGGAACAGATGGCGTTGGAACTAAACTA AAGATTGCCCAGCTATGCAATAAACATGATACCATTGGTCAAGATTTGGTAGCAATGTGT GTTAATGATATTCTGGCACAAGGAGCAGAGCCCCTCTTCTTCCTTGATTACTTTTCCTGT GGAAAACTTGACCTCAGTGTAACTGAAGCTGTTGTTGCTGGAATTGCTAAAGCTTGTGGA AAAGCTGGATGTGCTCTCCTTGGAGGTGAAACAGCAGAAATGCCTGACATGTATCCCCCT GGAGAGTATGACCTAGCTGGGTTTGCCGTTGGTGCCATGGAGCGAGATCAGAAACTCCCT CACCTGGAAAGAATCACTGAGGGTGATGTTGTTGTTGGAATAGCTTCATCTGGTCTTCAT AGCAATGGATTTAGCCTTGTGAGGAAAATCGTTGCAAAATCTTCCCTCCAGTACTCCTCT CCAGCACCTGATGGTTGTGGTGACCAGACTTTAGGGGACTTACTTCTCACGCCTACCAGA ATCTACAGCCATTCACTGTTACCTGTCCTACGTTCAGGACATGTCAAAGCCTTTGCCCAT ATTACTGGTGGAGGATTACTAGAGAACATCCCCAGAGTCCTCCCTGAGAAACTTGGGGTA GATTTAGATGCCCAGACCTGGAGGATCCCCAGGGTTTTCTCATGGTTGCAGCAGGAAGGA CACCTCTCTGAGGAAGAGATGGCCAGAACATTTAACTGTGGGGTTGGCGCTGTCCTTGTG GTATCAAAGGAGCAGACAGAGCAGATTCTGAGGGATATCCAGCAGCACAAGGAAGAAGCC TGGGTGATTGGCAGTGTGGTTGCACGAGCTGAAGGTTCCCCACGTGTGAAAGTCAAGAAT CTGATTGAAAGCATGCAAATAAATGGGTCAGTGTTGAAGAATGGCTCCCTGACAAATCAT TTCTCTTTTGAAAAAAAAAAGGCCAGAGTGGCTGTCTTAATATCTGGAACAGGATCGAAC CTGCAAGCACTTATAGACAGTACTCGGGAACCAAATAGCTCTGCACAAATTGATATTGTT ATCTCCAACAAAGCCGCAGTAGCTGGGTTAGATAAAGCGGAAAGAGCTGGTATTCCCACT AGAGTAATTAATCATAAACTGTATAAAAATCGTGTAGAATTTGACAGTGCAATTGACCTA GTCCTTGAAGAGTTCTCCATAGACATAGTCTGTCTTGCAGGATTCATGAGAATTCTTTCT GGCCCCTTTGTCCAAAAGTGGAATGGAAAAATGCTCAATATCCACCCATCCTTGCTCCCT TCTTTTAAGGGTTCAAATGCCCATGAGCAAGCCCTGGAAACCGGAGTCACAGTTACTGGG TGCACTGTACACTTTGTAGCTGAAGATGTGGATGCTGGACAGATTATTTTGCAAGAAGCT GTTCCCGTGAAGAGGGGTGATACTGTCGCAACTCTTTCTGAAAGAGTAAAATTAGCAGAA CATAAAATATTTCCTGCAGCCCTTCAGCTGGTGGCCAGTGGAACTGTACAGCTTGGAGAA AATGGCAAGATCTGTTGGGTTAAAGAGGAATGA PF02843 GARS_C PF00586 AIRS PF02769 AIRS_C PF00551 Formyl_trans_N PF01071 GARS_A PF02844 GARS_N component cell component intracellular component cytoplasm function phosphoribosylamine-glycine ligase activity function ligase activity function phosphoribosylglycinamide formyltransferase activity function ligase activity, forming carbon-nitrogen bonds function cyclo-ligase activity function phosphoribosylformylglycinamidine cyclo-ligase activity function transferase activity function hydroxymethyl-, formyl- and related transferase activity function transferase activity, transferring one-carbon groups function glycine hydroxymethyltransferase activity function methyltransferase activity function catalytic activity process nucleotide metabolism process metabolism process cellular metabolism process biosynthesis process nucleobase metabolism process purine base metabolism process IMP biosynthesis process purine nucleoside monophosphate biosynthesis process 'de novo' IMP biosynthesis process purine ribonucleoside monophosphate biosynthesis process purine nucleotide metabolism process purine nucleotide biosynthesis process physiological process process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process purine base biosynthesis "
owl:sameAs
?:EXPT01969

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt

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