Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

PCR : Summary

Code

PCR

One-letter code

X

Molecule name

P-CRESOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methylphenol
OpenEye OEToolkits 1.5.0 4-methylphenol

Formula

C7 H8 O

Formal charge

0

Molecular weight

108.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C
SMILES CACTVS 3.341 Cc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)O
Canonical SMILES CACTVS 3.341 Cc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)O

IUPAC InChI

InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

IUPAC InChI key

IWDCLRJOBJJRNH-UHFFFAOYSA-N
PCR

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned