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- ChemComp-P47: (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: P47
NameName: (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid

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Chemical information

Composition
Formula: C17H15ClO2 / Number of atoms: 35 / Formula weight: 286.753 / Formal charge: 0
Others

3hrf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HRF
History
Create componentJun 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / 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 10.04Clc1ccc(cc1)CCC(\c2ccccc2)=C\C(=O)O
CACTVS 3.341OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=CC(=O)O)CCc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)/C(=C\C(=O)O)/CCc2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12-

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InChIKey

InChI 1.03LLJYFDRQFPQGNY-QINSGFPZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
OpenEye OEToolkits 1.5.0(Z)-5-(4-chlorophenyl)-3-phenyl-pent-2-enoic acid

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PDB entries

Showing all 1 items

PDB-3hrf:
Crystal structure of Human PDK1 kinase domain in complex with an allosteric activator bound to the PIF-pocket

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