Chemical Components in the PDB

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JW2 : Summary

Code

JW2

One-letter code

X

Molecule name

~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide

Formula

C13 H17 N3 O2

Formal charge

0

Molecular weight

247.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1ccccn1)C(=O)NC2CCCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2
Canonical SMILES CACTVS 3.385 O=C(NCc1ccccn1)C(=O)NC2CCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2

IUPAC InChI

InChI=1S/C13H17N3O2/c17-12(13(18)16-10-5-1-2-6-10)15-9-11-7-3-4-8-14-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,17)(H,16,18)

IUPAC InChI key

UNZKMRJPKZCKQO-UHFFFAOYSA-N
JW2

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-05

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned