Chemical Components in the PDB

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DFA : Summary

Code

DFA

One-letter code

X

Molecule name

DIPHENYLACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 diphenylacetic acid
OpenEye OEToolkits 1.5.0 2,2-diphenylethanoic acid

Formula

C14 H12 O2

Formal charge

0

Molecular weight

212.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1ccccc1)c2ccccc2
SMILES CACTVS 3.341 OC(=O)C(c1ccccc1)c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(c1ccccc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)

IUPAC InChI key

PYHXGXCGESYPCW-UHFFFAOYSA-N
DFA

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned