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- ChemComp-AVD: 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: AVD
NameName: 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C23H12Cl2F2N2O5 / Number of atoms: 46 / Formula weight: 505.255 / Formal charge: 0
Others

3cem

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CEM
History
Create componentMar 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / CompTox / PubChem / 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 10.04Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2c3ccccc3C(=O)O)C(=O)O)c4
CACTVS 3.341OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)

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InChIKey

InChI 1.03OEMJXSVJXPIFMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.5.01-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluoro-phenyl)amino]-4-oxo-quinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3cem:
Human glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE9423

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