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- ChemComp-1J6: (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1J6
NameName: (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile

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Chemical information

Composition
Formula: C18H21N5O / Number of atoms: 45 / Formula weight: 323.392 / Formal charge: 0
Others

4ivc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1J6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IVC
History
Create componentFeb 14, 2013
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / 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#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
CACTVS 3.370C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)CC#N
OpenEye OEToolkits 1.7.6CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#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)CC#N
OpenEye OEToolkits 1.7.6C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03IKSRDHMMQOCRHN-JHJVBQTASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4ivc:
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}CYCLOHEXYL)ACETONITRILE

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