Chemical Components in the PDB

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6OR : Summary

Code

6OR

One-letter code

X

Molecule name

3,5-dichloro-4-hydroxybenzene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
OpenEye OEToolkits 2.0.4 3,5-bis(chloranyl)-4-oxidanyl-benzenesulfonic acid

Formula

C6 H4 Cl2 O4 S

Formal charge

0

Molecular weight

243.065 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(c(cc1S(O)(=O)=O)Cl)O)Cl
SMILES CACTVS 3.385 Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.4 c1c(cc(c(c1Cl)O)Cl)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1c(cc(c(c1Cl)O)Cl)S(=O)(=O)O

IUPAC InChI

InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

IUPAC InChI key

PGDCAFRJYQICAY-UHFFFAOYSA-N
6OR

wwPDB Information

Atom count

17 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-16

Last modified at

2017-03-31

Status

Released

Obsoleted

Not Assigned