Chemical Components in the PDB

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B1T : Summary

Code

B1T

One-letter code

X

Molecule name

2,2'-sulfanediylbis(4,6-dichlorophenol)

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-sulfanediylbis(4,6-dichlorophenol)
OpenEye OEToolkits 1.5.0 2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol

Formula

C12 H6 Cl4 O2 S

Formal charge

0

Molecular weight

356.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O
SMILES CACTVS 3.341 Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl
Canonical SMILES CACTVS 3.341 Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl

IUPAC InChI

InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

IUPAC InChI key

JFIOVJDNOJYLKP-UHFFFAOYSA-N
B1T

wwPDB Information

Atom count

25 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned