Chemical Components in the PDB

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BEZ : Summary

Code

BEZ

One-letter code

X

Molecule name

BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 benzoic acid
OpenEye OEToolkits 1.7.6 benzoic acid

Formula

C7 H6 O2

Formal charge

0

Molecular weight

122.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1
SMILES CACTVS 3.370 OC(=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

IUPAC InChI key

WPYMKLBDIGXBTP-UHFFFAOYSA-N
BEZ

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-12-20

Status

Released

Obsoleted

Not Assigned