Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04086"

Predicate	Value (sorted: default)
rdfs:label	"2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates. Dihexoses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Disaccharides O-glycosyl Compounds Nitrophenols and Derivatives Nitrobenzenes Phenol Ethers Alkyl Aryl Ethers Oxanes Secondary Alcohols 1,2-Diols Fluorohydrins Nitronic Acids Nitro Compounds Polyamines Organic Oxoazanium Compounds Acetals Primary Alcohols Alkyl Fluorides Organofluorides o-glycosyl compound glycosyl compound nitrophenol derivative nitrobenzene phenol ether alkyl aryl ether benzene oxane nitro compound polyol 1,2-diol halohydrin nitronic acid fluorohydrin secondary alcohol polyamine primary alcohol ether organic oxoazanium acetal organohalogen alcohol organofluoride alkyl halide alkyl fluoride organonitrogen compound amine logP -0.82 ALOGPS logS -2 ALOGPS Water Solubility 5.50e+00 g/l ALOGPS logP -1.6 ChemAxon IUPAC Name (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 510.3786 ChemAxon Monoisotopic Weight 510.113331659 ChemAxon SMILES OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@H](OC3=CC=C(C=C3[N+]([O-])=O)[N+]([O-])=O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C18H23FN2O14 ChemAxon InChI InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1 ChemAxon InChIKey InChIKey=WFVCNOHOODVBQK-XXGQGYBTSA-N ChemAxon Polar Surface Area (PSA) 249.94 ChemAxon Refractivity 105.55 ChemAxon Polarizability 44.02 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 12.08 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936883 PubChem Substance 46506128 PDB DCB BE0001219 Endoglucanase 5A Bacillus agaradhaerens # 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 Endoglucanase 5A Carbohydrate transport and metabolism Endohydrolysis of 1,4-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans cel5A Cytoplasmic None 3.96 44702.0 Bacillus agaradhaerens GenBank Gene Database AF067428 GenBank Protein Database 3193120 UniProtKB O85465 UniProt Accession GUN5_BACAG Alkaline cellulase EC 3.2.1.4 Endo-1,4-beta-glucanase 5A >Endoglucanase 5A MKKITTIFVVLLMTVALFSIGNTTAADNDSVVEEHGQLSISNGELVNERGEQVQLKGMSS HGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDI YVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPY AEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQV DYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAAL MPGANPTGGWTEAELSPSGTFVREKIRESASIPPSDPTPPSDPGEPDPTPPSDPGEYPAW DPNQIYTNEIVYHNGQLWQAKWWTQNQEPGDPYGPWEPLN >1203 bp ATGAAAAAGATAACTACTATTTTTGTCGTATTGCTTATGACAGTGGCGTTGTTCAGTATA GGAAACACGACTGCTGCTGATAATGATTCAGTTGTAGAAGAACATGGGCAATTAAGTATT AGTAACGGTGAATTAGTCAATGAACGAGGCGAACAAGTTCAGTTAAAAGGGATGAGTTCC CATGGTTTGCAATGGTACGGTCAATTTGTAAACTATGAAAGTATGAAATGGCTAAGAGAT GATTGGGGAATAAATGTATTCCGAGCAGCAATGTATACCTCTTCAGGAGGATATATTGAT GATCCATCAGTAAAGGAAAAAGTAAAAGAGGCTGTTGAAGCTGCGATAGACCTTGATATA TATGTGATCATTGATTGGCATATCCTTTCAGACAATGACCCAAATATATATAAAGAAGAA GCGAAGGATTTCTTTGATGAAATGTCAGAGTTGTATGGAGACTATCCGAATGTGATATAC GAAATTGCAAATGAACCGAATGGTAGTGATGTTACGTGGGGCAATCAAATAAAACCGTAT GCAGAGGAAGTCATTCCGATTATTCGTAACAATGACCCTAATAACATTATTATTGTAGGT ACAGGTACATGGAGTCAGGATGTCCATCATGCAGCTGATAATCAGCTTGCAGATCCTAAC GTCATGTATGCATTTCATTTTTATGCAGGGACACATGGTCAAAATTTACGAGACCAAGTA GATTATGCATTAGATCAAGGAGCAGCGATATTTGTTAGTGAATGGGGAACAAGTGCAGCT ACAGGTGATGGTGGCGTGTTTTTAGATGAAGCACAAGTGTGGATTGACTTTATGGATGAA AGAAATTTAAGCTGGGCCAACTGGTCTCTAACGCATAAAGATGAGTCATCTGCAGCGTTA ATGCCAGGTGCAAATCCAACTGGTGGTTGGACAGAGGCTGAACTATCTCCATCTGGTACA TTTGTGAGGGAAAAAATAAGAGAATCAGCATCTATTCCGCCAAGCGATCCAACACCGCCA TCTGATCCAGGAGAACCGGATCCAACGCCCCCAAGTGATCCAGGAGAGTATCCAGCATGG GATCCAAATCAAATTTACACAAATGAAATTGTGTACCATAACGGCCAGCTATGGCAAGCA AAATGGTGGACACAAAATCAAGAGCCAGGTGACCCGTACGGTCCGTGGGAACCACTCAAT TAA PF02839 CBM_5_12 PF00150 Cellulase component extracellular region function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function carbohydrate binding function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
owl:sameAs	?:EXPT01130

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

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