Chemical Components in the PDB

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1J6 : Summary

Code

1J6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H21 N5 O

Formal charge

0

Molecular weight

323.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
SMILES CACTVS 3.370 C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)CC#N
SMILES OpenEye OEToolkits 1.7.6 CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)CC#N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O

IUPAC InChI

InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1

IUPAC InChI key

IKSRDHMMQOCRHN-JHJVBQTASA-N
1J6

wwPDB Information

Atom count

45 (24 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