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- ChemComp-38K: 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38K
NameName: 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid

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Chemical information

Composition
Formula: C22H19N5O6S / Number of atoms: 53 / Formula weight: 481.481 / Formal charge: 0
Others

4qsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QSM
History
Create componentJul 7, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(O)c1cc(ccc1)Nc4c(cnc3cc(c2cnc(OC)nc2OC)ccc34)S(=O)(=O)N
CACTVS 3.385COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31)

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InChIKey

InChI 1.03MLYRMKRMNOWBAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
OpenEye OEToolkits 1.7.63-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoyl-quinolin-4-yl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4qsm:
Crystal structure of human muscle L-lactate dehydrogenase in complex with inhibitor 2, 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid

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