Chemical Components in the PDB

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1J5 : Summary

Code

1J5

One-letter code

X

Molecule name

trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile

Formula

C17 H19 N5 O

Formal charge

0

Molecular weight

309.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
SMILES CACTVS 3.370 C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)C#N
SMILES OpenEye OEToolkits 1.7.6 CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O

IUPAC InChI

InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1

IUPAC InChI key

ANDWOIMHOOWCLK-IJLUTSLNSA-N
1J5

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-14

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned