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- ChemComp-452: 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 452
NameName: 2-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid

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Chemical information

Composition
Formula: C17H14ClFN2O4 / Number of atoms: 39 / Formula weight: 364.755 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 452 / Ideal coordinates details: Corina
History
Create componentJun 28, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O
CACTVS 3.341CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F

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SMILES CANONICAL

CACTVS 3.341CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F

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InChI

InChI 1.03InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)

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InChIKey

InChI 1.03LBMZLHCAPBBOFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
OpenEye OEToolkits 1.5.02-[2-[(5-chloro-2-ethanoyl-4-fluoro-phenyl)amino]ethanoylamino]benzoic acid

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PDB-2qe2:
Structure of HCV NS5B Bound to an Anthranilic Acid Inhibitor

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