Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C2U : Summary

Code

C2U

One-letter code

X

Molecule name

3,5-dichloro-2-hydroxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3,5-dichloro-2-hydroxybenzoic acid
OpenEye OEToolkits 1.5.0 3,5-dichloro-2-hydroxy-benzoic acid

Formula

C7 H4 Cl2 O3

Formal charge

0

Molecular weight

207.011 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(Cl)cc(C(=O)O)c1O
SMILES CACTVS 3.341 OC(=O)c1cc(Cl)cc(Cl)c1O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1C(=O)O)O)Cl)Cl
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(Cl)cc(Cl)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1C(=O)O)O)Cl)Cl

IUPAC InChI

InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

IUPAC InChI key

CNJGWCQEGROXEE-UHFFFAOYSA-N
C2U

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned