Chemical Components in the PDB

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8GB : Summary

Code

8GB

One-letter code

X

Molecule name

1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone

Formula

C9 H8 Cl2 O2

Formal charge

0

Molecular weight

219.065 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1cc(Cl)cc(CCl)c1O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1cc(cc(c1O)CCl)Cl
Canonical SMILES CACTVS 3.385 CC(=O)c1cc(Cl)cc(CCl)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1cc(cc(c1O)CCl)Cl

IUPAC InChI

InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3

IUPAC InChI key

WWNJCGKNKZXVIS-UHFFFAOYSA-N
8GB

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-06

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned