Chemical Components in the PDB

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QDB : Summary

Code

QDB

One-letter code

X

Molecule name

4-benzoylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-benzoylbenzoic acid
OpenEye OEToolkits 2.0.7 4-(phenylcarbonyl)benzoic acid

Formula

C14 H10 O3

Formal charge

0

Molecular weight

226.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)c1ccc(cc1)C(=O)c1ccccc1
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)

IUPAC InChI key

IFQUPKAISSPFTE-UHFFFAOYSA-N
QDB

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-07

Last modified at

2022-12-30

Status

Released

Obsoleted

Not Assigned