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- ChemComp-AVE: 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxyben... -

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Basic information

EntryDatabase: PDB chemical components / ID: AVE
NameName: 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
Synonyms: 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid

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Chemical information

Composition
Formula: C16H8ClF5N2O5 / Number of atoms: 37 / Formula weight: 438.69 / Formal charge: 0
Others

3ceh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CEH
History
Create componentMar 10, 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 10.04O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
CACTVS 3.341OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F

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InChI

InChI 1.03InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

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InChIKey

InChI 1.03NWQGDIBCFLDHDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
OpenEye OEToolkits 1.5.04-[(2-chloro-4,5-difluoro-phenyl)carbonylcarbamoylamino]-3-(trifluoromethoxy)benzoic acid

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PDB entries

Showing all 1 items

PDB-3ceh:
Human liver glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE5688

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