Chemical Components in the PDB

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C5I : Summary

Code

C5I

One-letter code

X

Molecule name

3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile

Formula

C15 H15 N7 O

Formal charge

0

Molecular weight

309.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
SMILES CACTVS 3.370 O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23
SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N
Canonical SMILES CACTVS 3.370 O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N

IUPAC InChI

InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1

IUPAC InChI key

COGIAVJREKAVDL-SNVBAGLBSA-N
C5I

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-10

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned