Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VPK : Summary

Code

VPK

One-letter code

X

Molecule name

ethyl pyridin-3-ylcarbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl pyridin-3-ylcarbamate
OpenEye OEToolkits 2.0.7 ethyl ~{N}-pyridin-3-ylcarbamate

Formula

C8 H10 N2 O2

Formal charge

0

Molecular weight

166.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)Nc1cccnc1
SMILES CACTVS 3.385 CCOC(=O)Nc1cccnc1
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)Nc1cccnc1
Canonical SMILES CACTVS 3.385 CCOC(=O)Nc1cccnc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)Nc1cccnc1

IUPAC InChI

InChI=1S/C8H10N2O2/c1-2-12-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11)

IUPAC InChI key

YLRSARVOZNPQKX-UHFFFAOYSA-N
VPK

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned