Chemical Components in the PDB

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TN5 : Summary

Code

TN5

One-letter code

X

Molecule name

2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(4-amino-2-chlorophenoxy)-5-chlorophenol
OpenEye OEToolkits 1.5.0 2-(4-amino-2-chloro-phenoxy)-5-chloro-phenol

Formula

C12 H9 Cl2 N O2

Formal charge

0

Molecular weight

270.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(ccc2Oc1ccc(Cl)cc1O)N
SMILES CACTVS 3.341 Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N)Cl)Oc2ccc(cc2O)Cl
Canonical SMILES CACTVS 3.341 Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N)Cl)Oc2ccc(cc2O)Cl

IUPAC InChI

InChI=1S/C12H9Cl2NO2/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,16H,15H2

IUPAC InChI key

MCYCMAVHVQGDNE-UHFFFAOYSA-N
TN5

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned