Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04351"

Predicate	Value (sorted: default)
rdfs:label	"Aconitate Ion"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the tricarboxylic acids and derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof). Tricarboxylic Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Tricarboxylic Acids and Derivatives Dicarboxylic Acids and Derivatives Enones Enolates Polyamines Carboxylic Acid Salts succinic_acid enone enolate polyamine carboxylic acid salt logP 0.11 ALOGPS logS -1 ALOGPS Water Solubility 2.11e+01 g/l ALOGPS logP -0.52 ChemAxon IUPAC Name (1Z)-prop-1-ene-1,2,3-tricarboxylate ChemAxon Traditional IUPAC Name aconitate ion ChemAxon Molecular Weight 171.0844 ChemAxon Monoisotopic Weight 170.992962828 ChemAxon SMILES [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O ChemAxon Molecular Formula C6H3O6 ChemAxon InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- ChemAxon InChIKey InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K ChemAxon Polar Surface Area (PSA) 120.39 ChemAxon Refractivity 67.74 ChemAxon Polarizability 12.91 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 2.11 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 15708 PubChem Compound 5459816 PubChem Substance 46508929 PDB TRA BE0004504 Aconitate hydratase, mitochondrial 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 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aconitate hydratase, mitochondrial ACO2 Human UniProtKB Q99798 UniProt Accession ACON_HUMAN BE0001951 Aconitate hydratase 2 Escherichia coli (strain K12) # 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 Aconitate hydratase 2 Energy production and conversion Citrate = cis-aconitate + H(2)O acnB None 5.05 93499.0 Escherichia coli (strain K12) GenBank Gene Database U00096 GenBank Protein Database 2367097 UniProtKB P36683 UniProt Accession ACON2_ECOLI Aconitase 2 Citrate hydro-lyase 2 EC 4.2.1.3 >Aconitate hydratase 2 MLEEYRKHVAERAAEGIAPKPLDANQMAALVELLKNPPAGEEEFLLDLLTNRVPPGVDEA AYVKAGFLAAIAKGEAKSPLLTPEKAIELLGTMQGGYNIHPLIDALDDAKLAPIAAKALS HTLLMFDNFYDVEEKAKAGNEYAKQVMQSWADAEWFLNRPALAEKLTVTVFKVTGETNTD DLSPAPDAWSRPDIPLHALAMLKNAREGIEPDQPGVVGPIKQIEALQQKGFPLAYVGDVV GTGSSRKSATNSVLWFMGDDIPHVPNKRGGGLCLGGKIAPIFFNTMEDAGALPIEVDVSN LNMGDVIDVYPYKGEVRNHETGELLATFELKTDVLIDEVRAGGRIPLIIGRGLTTKAREA LGLPHSDVFRQAKDVAESDRGFSLAQKMVGRACGVKGIRPGAYCEPKMTSVGSQDTTGPM TRDELKDLACLGFSADLVMQSFCHTAAYPKPVDVNTHHTLPDFIMNRGGVSLRPGDGVIH SWLNRMLLPDTVGTGGDSHTRFPIGISFPAGSGLVAFAAATGVMPLDMPESVLVRFKGKM QPGITLRDLVHAIPLYAIKQGLLTVEKKGKKNIFSGRILEIEGLPDLKVEQAFELTDASA ERSAAGCTIKLNKEPIIEYLNSNIVLLKWMIAEGYGDRRTLERRIQGMEKWLANPELLEA DADAEYAAVIDIDLADIKEPILCAPNDPDDARPLSAVQGEKIDEVFIGSCMTNIGHFRAA GKLLDAHKGQLPTRLWVAPPTRMDAAQLTEEGYYSVFGKSGARIEIPGCSLCMGNQARVA DGATVVSTSTRNFPNRLGTGANVFLASAELAAVAALIGKLPTPEEYQTYVAQVDKTAVDT YRYLNFNQLSQYTEKADGVIFQTAV >2598 bp GTGCTAGAAGAATACCGTAAGCACGTAGCTGAGCGTGCCGCTGAGGGGATTGCGCCCAAA CCCCTGGATGCAAACCAAATGGCCGCACTTGTAGAGCTGCTGAAAAACCCGCCCGCGGGC GAAGAAGAATTCCTGTTAGATCTGTTAACCAACCGTGTTCCCCCAGGCGTCGATGAAGCC GCCTATGTCAAAGCAGGCTTCCTGGCTGCTATCGCGAAAGGCGAAGCCAAATCCCCTCTG CTGACTCCGGAAAAAGCCATCGAACTGCTGGGCACCATGCAGGGTGGTTACAACATTCAT CCGCTGATCGACGCGCTGGATGATGCCAAACTGGCACCTATTGCTGCCAAAGCACTTTCT CACACGCTGCTGATGTTCGATAACTTCTATGACGTAGAAGAGAAAGCGAAAGCAGGCAAC GAATATGCGAAGCAGGTTATGCAGTCCTGGGCGGATGCCGAATGGTTCCTGAATCGCCCG GCGCTGGCTGAAAAACTGACCGTTACTGTCTTCAAAGTCACTGGCGAAACTAACACCGAT GACCTTTCTCCGGCACCGGATGCGTGGTCACGCCCGGATATCCCACTGCACGCGCTGGCG ATGCTGAAAAACGCCCGTGAAGGTATTGAGCCAGACCAGCCTGGTGTTGTTGGTCCGATC AAGCAAATCGAAGCTCTGCAACAGAAAGGTTTCCCGCTGGCGTACGTCGGTGACGTTGTG GGTACGGGTTCTTCGCGTAAATCCGCCACTAACTCCGTTCTGTGGTTTATGGGCGATGAT ATTCCACATGTGCCGAACAAACGCGGCGGTGGTTTGTGCCTCGGCGGTAAAATTGCACCC ATCTTCTTTAACACGATGGAAGACGCGGGTGCACTGCCAATCGAAGTCGACGTCTCTAAC CTGAACATGGGCGACGTGATTGACGTTTACCCGTACAAAGGTGAAGTGCGTAACCACGAA ACCGGCGAACTGCTGGCGACCTTCGAACTGAAAACCGACGTGCTGATTGATGAAGTGCGT GCTGGTGGCCGTATTCCGCTGATTATCGGGCGTGGCCTGACCACCAAAGCGCGTGAAGCA CTTGGTCTGCCGCACAGTGATGTGTTCCGTCAGGCGAAAGATGTCGCTGAGAGCGATCGC GGCTTCTCGCTGGCGCAAAAAATGGTAGGCCGTGCCTGTGGCGTGAAAGGCATTCGTCCG GGCGCGTACTGTGAACCGAAAATGACTTCTGTAGGTTCCCAGGACACCACCGGCCCGATG ACCCGTGATGAACTGAAAGACCTGGCGTGCCTGGGCTTCTCGGCTGACCTGGTGATGCAG TCTTTCTGCCACACCGCGGCGTATCCGAAGCCAGTTGACGTGAACACGCACCACACGCTG CCGGACTTCATTATGAACCGTGGCGGTGTGTCGCTGCGTCCGGGTGACGGCGTCATTCAC TCCTGGCTGAACCGTATGCTGCTGCCGGATACCGTCGGTACCGGTGGTGACTCCCATACC CGTTTCCCGATCGGTATCTCTTTCCCGGCGGGTTCTGGTCTGGTGGCGTTTGCTGCCGCA ACTGGCGTAATGCCGCTTGATATGCCGGAATCCGTTCTGGTGCGCTTCAAAGGCAAAATG CAGCCGGGCATCACCCTGCGCGATCTGGTACACGCTATTCCGCTGTATGCGATCAAACAA GGTCTGCTGACCGTTGAGAAGAAAGGCAAGAAAAACATCTTCTCTGGCCGCATCCTGGAA ATTGAAGGTCTGCCGGATCTGAAAGTTGAGCAGGCCTTTGAGCTAACCGATGCGTCCGCC GAGCGTTCTGCCGCTGGTTGTACCATCAAGCTGAACAAAGAACCGATCATCGAATACCTG AACTCTAACATCGTCCTGCTGAAGTGGATGATCGCGGAAGGTTACGGCGATCGTCGTACC CTGGAACGTCGTATTCAGGGCATGGAAAAATGGCTGGCGAATCCTGAGCTGCTGGAAGCC GATGCAGATGCGGAATACGCGGCAGTGATCGACATCGATCTGGCGGATATTAAAGAGCCA ATCCTGTGTGCTCCGAACGACCCGGATGACGCGCGTCCGCTGTCTGCGGTACAGGGTGAG AAGATCGACGAAGTGTTTATCGGTTCCTGCATGACCAACATCGGTCACTTCCGTGCTGCG GGTAAACTGCTGGATGCGCATAAAGGTCAGTTGCCGACCCGCCTGTGGGTGGCACCGCCA ACCCGTATGGACGCCGCACAGTTGACCGAAGAAGGCTACTACAGCGTCTTCGGTAAGAGT GGTGCGCGTATCGAGATCCCTGGCTGTTCCCTGTGTATGGGTAACCAGGCGCGTGTGGCG GACGGTGCAACGGTGGTTTCCACCTCTACCCGTAACTTCCCGAACCGTCTGGGTACTGGC GCGAATGTCTTCCTGGCTTCTGCGGAACTGGCGGCTGTTGCGGCGCTGATTGGCAAACTG CCGACGCCGGAAGAGTACCAGACCTACGTGGCGCAGGTAGATAAAACAGCCGTTGATACT TACCGTTATCTGAACTTCAACCAGCTTTCTCAGTACACCGAGAAAGCCGATGGGGTGATT TTCCAGACTGCGGTTTAA PF00330 Aconitase PF06434 Aconitase_2_N function lyase activity function carbon-oxygen lyase activity function hydro-lyase activity function aconitate hydratase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle process physiological process "
owl:sameAs	drug:EXPT03104

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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