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- ChemComp-8KY: {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KY
NameName: {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid

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Chemical information

Composition
Formula: C21H23ClN2O4 / Number of atoms: 51 / Formula weight: 402.871 / Formal charge: 0
Others

5uqf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UQF
History
Create componentFeb 13, 2017
Initial releaseMar 1, 2017
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OCC(=O)O)c(Cl)cc2
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
OpenEye OEToolkits 2.0.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
OpenEye OEToolkits 2.0.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C21H23ClN2O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-17(22)18(11-16)28-12-19(25)26/h5-11H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)

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InChIKey

InChI 1.03NIAYZIDQFFFUTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
OpenEye OEToolkits 2.0.62-[2-chloranyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]ethanoic acid

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PDB entries

Showing all 2 items

PDB-5uqf:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with IMP and the inhibitor P225

PDB-5vsv:
Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P225

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