Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JD7 : Summary

Code

JD7

One-letter code

X

Molecule name

4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
OpenEye OEToolkits 2.0.6 4-[(5~{S})-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzenecarbonitrile

Formula

C14 H13 N3

Formal charge

0

Molecular weight

223.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1Cc3n(C(C1)c2ccc(cc2)C#N)cnc3
SMILES CACTVS 3.385 N#Cc1ccc(cc1)[CH]2CCCc3cncn23
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C#N)C2CCCc3n2cnc3
Canonical SMILES CACTVS 3.385 N#Cc1ccc(cc1)[C@@H]2CCCc3cncn23
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C#N)[C@@H]2CCCc3n2cnc3

IUPAC InChI

InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1

IUPAC InChI key

CLPFFLWZZBQMAO-AWEZNQCLSA-N
JD7

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned