Chemical Components in the PDB

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JV3 : Summary

Code

JV3

One-letter code

X

Molecule name

methyl 3-pyridin-4-ylbenzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 3-pyridin-4-ylbenzoate

Formula

C13 H11 N O2

Formal charge

0

Molecular weight

213.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1cccc(c1)c2ccncc2
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1cccc(c1)c2ccncc2
Canonical SMILES CACTVS 3.385 COC(=O)c1cccc(c1)c2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1cccc(c1)c2ccncc2

IUPAC InChI

InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3

IUPAC InChI key

OURDGCXMAZZEBC-UHFFFAOYSA-N
JV3

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

2022-05-09

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned