Chemical Components in the PDB

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PCI : Summary

Code

PCI

One-letter code

X

Molecule name

PENTACHLOROPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 pentachlorophenol
OpenEye OEToolkits 1.5.0 2,3,4,5,6-pentachlorophenol

Formula

C6 H Cl5 O

Formal charge

0

Molecular weight

266.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
SMILES CACTVS 3.341 Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
SMILES OpenEye OEToolkits 1.5.0 c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
Canonical SMILES CACTVS 3.341 Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O

IUPAC InChI

InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

IUPAC InChI key

IZUPBVBPLAPZRR-UHFFFAOYSA-N
PCI

wwPDB Information

Atom count

13 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned