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- ChemComp-1J5: trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1J5
NameName: trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile

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Chemical information

Composition
Formula: C17H19N5O / Number of atoms: 42 / Formula weight: 309.366 / Formal charge: 0
Others

4iva

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1J5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IVA
History
Create componentFeb 14, 2013
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N
OpenEye OEToolkits 1.7.6C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ANDWOIMHOOWCLK-IJLUTSLNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4iva:
JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE

PDB-4ivb:
JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE

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