Chemical Components in the PDB

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3BZ : Summary

Code

3BZ

One-letter code

X

Molecule name

3-chlorobenzoate

Systematic names

ProgramVersionName
ACDLabs 10.04 3-chlorobenzoic acid
OpenEye OEToolkits 1.5.0 3-chlorobenzoic acid

Formula

C7 H5 Cl O2

Formal charge

0

Molecular weight

156.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(Cl)ccc1
SMILES CACTVS 3.341 OC(=O)c1cccc(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cccc(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)C(=O)O

IUPAC InChI

InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

IUPAC InChI key

LULAYUGMBFYYEX-UHFFFAOYSA-N
3BZ

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned