Chemical Components in the PDB

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17D : Summary

Code

17D

One-letter code

X

Molecule name

2-benzylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-benzylbenzoic acid
OpenEye OEToolkits 1.7.0 2-(phenylmethyl)benzoic acid

Formula

C14 H12 O2

Formal charge

0

Molecular weight

212.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1Cc2ccccc2
SMILES CACTVS 3.370 OC(=O)c1ccccc1Cc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccccc2C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccccc1Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccccc2C(=O)O

IUPAC InChI

InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

IUPAC InChI key

FESDHLLVLYZNFY-UHFFFAOYSA-N
17D

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-22

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned