Chemical Components in the PDB

pdbe.org/chem
spacer

TCA : Summary

Code

TCA

One-letter code

X

Molecule name

PHENYLETHYLENECARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-phenylprop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-phenylprop-2-enoic acid

Formula

C9 H8 O2

Formal charge

0

Molecular weight

148.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1ccccc1
SMILES CACTVS 3.341 OC(=O)C=Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)\C=C\c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)\C=C\C(=O)O

IUPAC InChI

InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

IUPAC InChI key

WBYWAXJHAXSJNI-VOTSOKGWSA-N

Is part of

EOC , EOF , 7HJ
TCA

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned