Chemical Components in the PDB

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CRS : Summary

Code

CRS

One-letter code

X

Molecule name

M-CRESOL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methylphenol
OpenEye OEToolkits 1.5.0 3-methylphenol

Formula

C7 H8 O

Formal charge

0

Molecular weight

108.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc(ccc1)C
SMILES CACTVS 3.341 Cc1cccc(O)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)O
Canonical SMILES CACTVS 3.341 Cc1cccc(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)O

IUPAC InChI

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

IUPAC InChI key

RLSSMJSEOOYNOY-UHFFFAOYSA-N
CRS

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned