Chemical Components in the PDB

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50Q : Summary

Code

50Q

One-letter code

X

Molecule name

5-(3,4-dichloro-phenoxy)-benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,4-dichlorophenoxy)benzene-1,3-diol
OpenEye OEToolkits 1.9.2 5-[3,4-bis(chloranyl)phenoxy]benzene-1,3-diol

Formula

C12 H8 Cl2 O3

Formal charge

0

Molecular weight

271.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl
SMILES CACTVS 3.385 Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl
Canonical SMILES CACTVS 3.385 Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1Oc2cc(cc(c2)O)O)Cl)Cl

IUPAC InChI

InChI=1S/C12H8Cl2O3/c13-11-2-1-9(6-12(11)14)17-10-4-7(15)3-8(16)5-10/h1-6,15-16H

IUPAC InChI key

MACRIRNSUBEWEK-UHFFFAOYSA-N
50Q

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned