Chemical Components in the PDB

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15T : Summary

Code

15T

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H23 N5 O

Formal charge

0

Molecular weight

337.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
SMILES CACTVS 3.370 C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CCC#N)CC4
SMILES OpenEye OEToolkits 1.7.6 CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O

IUPAC InChI

InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1

IUPAC InChI key

LLRNGFSFYHDPKW-MGPQQGTHSA-N
15T

wwPDB Information

Atom count

48 (25 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