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- ChemComp-0Q2: (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)c... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Q2
NameName: (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol

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Chemical information

Composition
Formula: C15H18N4O / Number of atoms: 38 / Formula weight: 270.33 / Formal charge: 0
Others

4ei4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0Q2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EI4
History
Create componentApr 6, 2012
Other modificationApr 19, 2012
Other modificationJun 1, 2012
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C
CACTVS 3.370Cc1nc2cnc3N=CCc3c2n1[CH]4CCC[CH](O)C4
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1C4CCCC(C4)O)CC=N3

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SMILES CANONICAL

CACTVS 3.370Cc1nc2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3

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InChI

InChI 1.03InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1

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InChIKey

InChI 1.03IWJKSSOUXRKEPE-GHMZBOCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol

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PDB entries

Showing all 1 items

PDB-4ei4:
JAK1 kinase (JH1 domain) in complex with compound 20

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