Chemical Components in the PDB

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P47 : Summary

Code

P47

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C17 H15 Cl O2

Formal charge

0

Molecular weight

286.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CCC(\c2ccccc2)=C\C(=O)O
SMILES CACTVS 3.341 OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=CC(=O)O)CCc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.341 OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)/C(=C\C(=O)O)/CCc2ccc(cc2)Cl

IUPAC InChI

InChI=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-

IUPAC InChI key

LLJYFDRQFPQGNY-QINSGFPZSA-N
P47

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned