Chemical Components in the PDB

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MWJ : Summary

Code

MWJ

One-letter code

X

Molecule name

4-bromo-2-methylphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-2-methylphenol
OpenEye OEToolkits 2.0.7 4-bromanyl-2-methyl-phenol

Formula

C7 H7 Br O

Formal charge

0

Molecular weight

187.034 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(C)c1O)Br
SMILES CACTVS 3.385 Cc1cc(Br)ccc1O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)Br
Canonical SMILES CACTVS 3.385 Cc1cc(Br)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)Br

IUPAC InChI

InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

IUPAC InChI key

IWJGMJHAIUBWKT-UHFFFAOYSA-N
MWJ

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

2019-04-23

Last modified at

2019-09-20

Status

Released

Obsoleted

Not Assigned