Chemical Components in the PDB

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3CA : Summary

Code

3CA

One-letter code

X

Molecule name

2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2',4'-dichloro-4-hydroxybiphenyl-3-carboxylic acid
OpenEye OEToolkits 1.5.0 5-(2,4-dichlorophenyl)-2-hydroxy-benzoic acid

Formula

C13 H8 Cl2 O3

Formal charge

0

Molecular weight

283.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(Cl)ccc2c1ccc(O)c(C(=O)O)c1
SMILES CACTVS 3.341 OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O

IUPAC InChI

InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

IUPAC InChI key

SKAFZYDMDHPPJM-UHFFFAOYSA-N
3CA

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned