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- ChemComp-MJF: [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MJF
NameName: [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid

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Chemical information

Composition
Formula: C18H15ClO5 / Number of atoms: 39 / Formula weight: 346.762 / Formal charge: 0
Others

4aw0

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AW0
History
Create componentMay 30, 2012
Initial releaseSep 28, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C([CH](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1

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InChIKey

InChI 1.03XOOQYQRTMFAOAP-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
OpenEye OEToolkits 1.9.22-[(1R)-3-(4-chlorophenyl)-3-oxidanylidene-1-phenyl-propyl]propanedioic acid

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PDB entries

Showing all 1 items

PDB-4aw0:
Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the PIF-Pocket

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