Chemical Components in the PDB

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F81 : Summary

Code

F81

One-letter code

X

Molecule name

2-bromo-6-methoxyphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-bromo-6-methoxyphenol
OpenEye OEToolkits 2.0.6 2-bromanyl-6-methoxy-phenol

Formula

C7 H7 Br O2

Formal charge

0

Molecular weight

203.033 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(cccc1OC)Br)O
SMILES CACTVS 3.385 COc1cccc(Br)c1O
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1O)Br
Canonical SMILES CACTVS 3.385 COc1cccc(Br)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1O)Br

IUPAC InChI

InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3

IUPAC InChI key

WEUFQISIJPSTBM-UHFFFAOYSA-N
F81

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-12

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned