Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3C4 : Summary

Code

3C4

One-letter code

X

Molecule name

(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-chloro-4-hydroxyphenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-(3-chloro-4-hydroxy-phenyl)ethanoic acid

Formula

C8 H7 Cl O3

Formal charge

0

Molecular weight

186.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1O)CC(=O)O
SMILES CACTVS 3.341 OC(=O)Cc1ccc(O)c(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(=O)O)Cl)O
Canonical SMILES CACTVS 3.341 OC(=O)Cc1ccc(O)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(=O)O)Cl)O

IUPAC InChI

InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

IUPAC InChI key

IYTUKSIOQKTZEG-UHFFFAOYSA-N
3C4

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned