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- ChemComp-38Q: 3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amin... -

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Basic information

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

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Chemical information

Composition
Formula: C23H19N5O5 / Number of atoms: 52 / Formula weight: 445.427 / Formal charge: 0
Others

4qt0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QT0
History
Create componentJul 8, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / ZINC / 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(C(=O)N)cnc3cc(c2cnc(OC)nc2OC)ccc34
CACTVS 3.385COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=O
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)C(=O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31)

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InChIKey

InChI 1.03HTIWSTZLJVBFSO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4qt0:
Crystal structure of human muscle L-lactate dehydrogenase in complex with inhibitor 1, 3-{[3-CARBAMOYL-7-(2,4-DIMETHOXYPYRIMIDIN-5-YL)QUINOLIN-4-YL]AMINO}BENZOIC ACID

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