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- ChemComp-1B6: N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1B6
NameName: N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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Chemical information

Composition
Formula: C18H22N6O / Number of atoms: 47 / Formula weight: 338.407 / Formal charge: 0
Others

4i0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1B6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I0T
History
Create componentNov 20, 2012
Initial releaseOct 30, 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 12.01O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3ncn4c3CCCC4
CACTVS 3.370CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34
OpenEye OEToolkits 1.7.6CC(C)(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4n(cn3)CCCC4

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34
OpenEye OEToolkits 1.7.6CC(C)(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4n(cn3)CCCC4

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InChI

InChI 1.03InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)

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InChIKey

InChI 1.03NEVNJCLJFXHCCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits 1.7.6N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4i0t:
Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide

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