Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EH1 : Summary

Code

EH1

One-letter code

X

Molecule name

4-cyclohexylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-cyclohexylbenzoic acid
OpenEye OEToolkits 2.0.6 4-cyclohexylbenzoic acid

Formula

C13 H16 O2

Formal charge

0

Molecular weight

204.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CCCCC1)c2ccc(C(=O)O)cc2
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2CCCCC2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2CCCCC2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2CCCCC2)C(=O)O

IUPAC InChI

InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

IUPAC InChI key

QCIWHVKGVVQHIY-UHFFFAOYSA-N
EH1

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-10

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned