Chemical Components in the PDB

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0OM : Summary

Code

0OM

One-letter code

X

Molecule name

benzyl pyridine-3-carboxylate

Synonyms

Benzyl nicotinate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl pyridine-3-carboxylate
OpenEye OEToolkits 1.7.6 (phenylmethyl) pyridine-3-carboxylate

Formula

C13 H11 N O2

Formal charge

0

Molecular weight

213.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1ccccc1)c2cccnc2
SMILES CACTVS 3.370 O=C(OCc1ccccc1)c2cccnc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COC(=O)c2cccnc2
Canonical SMILES CACTVS 3.370 O=C(OCc1ccccc1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COC(=O)c2cccnc2

IUPAC InChI

InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2

IUPAC InChI key

KVYGGMBOZFWZBQ-UHFFFAOYSA-N
0OM

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned