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- ChemComp-ZES: [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QU... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZES
NameName: [3-(4-bromo-2-fluoro-benzyl)-7-chloro-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-yl]-acetic acid
Commentinhibitor*YM

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Chemical information

Composition
Formula: C17H11BrClFN2O4 / Number of atoms: 37 / Formula weight: 441.636 / Formal charge: 0
Others

1iei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZES / Model coordinates PDB-ID: 1IEI
History
Create componentApr 11, 2001
Modify descriptorJun 4, 2011
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 10.04Brc1ccc(c(F)c1)CN3C(=O)c2c(cc(Cl)cc2)N(C3=O)CC(=O)O
CACTVS 3.341OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)N(C(=O)N(C2=O)Cc3ccc(cc3F)Br)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)N(C(=O)N(C2=O)Cc3ccc(cc3F)Br)CC(=O)O

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InChI

InChI 1.03InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

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InChIKey

InChI 1.03SXONDGSPUVNZLO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetic acid
OpenEye OEToolkits 1.5.02-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1iei:
CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE INHIBITOR ZENARESTAT.

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