Chemical Components in the PDB

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34C : Summary

Code

34C

One-letter code

X

Molecule name

(3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID

Systematic names

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

Formula

C11 H13 Cl O3

Formal charge

0

Molecular weight

228.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1OCCC)CC(=O)O
SMILES CACTVS 3.341 CCCOc1ccc(CC(O)=O)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 CCCOc1ccc(cc1Cl)CC(=O)O
Canonical SMILES CACTVS 3.341 CCCOc1ccc(CC(O)=O)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCOc1ccc(cc1Cl)CC(=O)O

IUPAC InChI

InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)

IUPAC InChI key

QEJHPAGTOOIBFT-UHFFFAOYSA-N
34C

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned