Chemical Components in the PDB

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FB4 : Summary

Code

FB4

One-letter code

X

Molecule name

2-(2-amino-4-chlorophenoxy)-5-chlorophenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-(2-azanyl-4-chloro-phenoxy)-5-chloro-phenol

Formula

C12 H9 Cl2 N O2

Formal charge

0

Molecular weight

270.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Nc1cc(Cl)ccc1Oc2ccc(Cl)cc2O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)N)Oc2ccc(cc2O)Cl
Canonical SMILES CACTVS 3.352 Nc1cc(Cl)ccc1Oc2ccc(Cl)cc2O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)N)Oc2ccc(cc2O)Cl

IUPAC InChI

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

IUPAC InChI key

ZNHVVJUATLQYST-UHFFFAOYSA-N
FB4

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

2010-02-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned