Chemical Components in the PDB

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OMF : Summary

Code

OMF

One-letter code

X

Molecule name

1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene

Formula

C13 H8 Cl4 O

Formal charge

0

Molecular weight

322.014 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C13H8Cl4O/c1-18-12-3-2-7(4-9(12)14)8-5-10(15)13(17)11(16)6-8/h2-6H,1H3

IUPAC InChI key

ZPWFINDBNFLFDF-UHFFFAOYSA-N
OMF

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-26

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned