Chemical Components in the PDB

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DUB : Summary

Code

DUB

One-letter code

X

Molecule name

2,6-dichlorophenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,6-bis(chloranyl)phenol

Formula

C6 H4 Cl2 O

Formal charge

0

Molecular weight

163.001 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c(Cl)cccc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)O)Cl
Canonical SMILES CACTVS 3.385 Oc1c(Cl)cccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1)Cl)O)Cl

IUPAC InChI

InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

IUPAC InChI key

HOLHYSJJBXSLMV-UHFFFAOYSA-N
DUB

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-03

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned