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- ChemComp-9Y7: 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Y7
NameName: 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C20H14F2N4O5S2 / Number of atoms: 47 / Formula weight: 492.476 / Formal charge: 0
Others

5w8j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Y7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W8J
History
Create componentJun 26, 2017
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4ccc(c(c4)F)F)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4ccc(c(c4)F)F)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)

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InChIKey

InChI 1.03HADCVZAHKWNLJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.62-[3-[3,4-bis(fluoranyl)phenyl]-5-oxidanyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5w8j:
Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29

PDB-5w8k:
Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH

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