Chemical Components in the PDB

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TCL : Summary

Code

TCL

One-letter code

X

Molecule name

TRICLOSAN

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-2-(2,4-dichlorophenoxy)phenol
OpenEye OEToolkits 1.5.0 5-chloro-2-(2,4-dichlorophenoxy)phenol

Formula

C12 H7 Cl3 O2

Formal charge

0

Molecular weight

289.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
SMILES CACTVS 3.341 Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
Canonical SMILES CACTVS 3.341 Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl

IUPAC InChI

InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

IUPAC InChI key

XEFQLINVKFYRCS-UHFFFAOYSA-N
TCL

wwPDB Information

Atom count

24 (17 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