Chemical Components in the PDB

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43M : Summary

Code

43M

One-letter code

X

Molecule name

4-CHLORO-3-METHYLPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-chloro-3-methylphenol
OpenEye OEToolkits 1.5.0 4-chloro-3-methyl-phenol

Formula

C7 H7 Cl O

Formal charge

0

Molecular weight

142.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(O)cc1C
SMILES CACTVS 3.341 Cc1cc(O)ccc1Cl
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1Cl)O
Canonical SMILES CACTVS 3.341 Cc1cc(O)ccc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1Cl)O

IUPAC InChI

InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

IUPAC InChI key

CFKMVGJGLGKFKI-UHFFFAOYSA-N
43M

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned