Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

PCB : Summary

Code

PCB

One-letter code

X

Molecule name

4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
OpenEye OEToolkits 1.5.0 1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-benzene

Formula

C14 H10 Cl4 O4 S2

Formal charge

0

Molecular weight

448.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(c(Cl)cc2c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C)S(=O)(=O)C
SMILES CACTVS 3.341 C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl

IUPAC InChI

InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3

IUPAC InChI key

RDBKPLOYRMCFIY-UHFFFAOYSA-N
PCB

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned