Chemical Components in the PDB

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0T3 : Summary

Code

0T3

One-letter code

X

Molecule name

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

Synonyms

fadrozole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
OpenEye OEToolkits 1.7.6 4-[(5R)-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 N#Cc1ccc(cc1)C3n2cncc2CCC3
SMILES CACTVS 3.370 N#Cc1ccc(cc1)[CH]2CCCc3cncn23
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#N)C2CCCc3n2cnc3
Canonical SMILES CACTVS 3.370 N#Cc1ccc(cc1)[C@H]2CCCc3cncn23
Canonical SMILES OpenEye OEToolkits 1.7.6 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-/m1/s1

IUPAC InChI key

CLPFFLWZZBQMAO-CQSZACIVSA-N
0T3

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

2012-05-30

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned