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- ChemComp-AVF: 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AVF
NameName: 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid
Synonyms: 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H17ClF3N3O4 / Number of atoms: 48 / Formula weight: 455.815 / Formal charge: 0
Others

3cej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CEJ
History
Create componentMar 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N3CCC(C(=O)O)CC3
CACTVS 3.341OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

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InChIKey

InChI 1.03KAJJGOCSAXKXBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
OpenEye OEToolkits 1.5.01-[2-[(2-chloro-4,5-difluoro-phenyl)carbonylcarbamoylamino]-4-fluoro-phenyl]piperidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3cej:
Human glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE2865

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