Chemical Components in the PDB

pdbe.org/chem
spacer

173 : Summary

Code

173

One-letter code

X

Molecule name

BENZOYL-FORMIC ACID

Synonyms

OXO(PHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 oxo(phenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-oxo-2-phenyl-ethanoic acid

Formula

C8 H6 O3

Formal charge

0

Molecular weight

150.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)O)c1ccccc1
SMILES CACTVS 3.341 OC(=O)C(=O)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

IUPAC InChI key

FAQJJMHZNSSFSM-UHFFFAOYSA-N
173

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned