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- ChemComp-0NT: [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NT
NameName: [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone

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Chemical information

Composition
Formula: C21H28N6O / Number of atoms: 56 / Formula weight: 380.487 / Formal charge: 0
Others

4e5w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E5W
History
Create componentMar 27, 2012
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(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5
CACTVS 3.370CC(C)N1CCC[CH]1C(=O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34
OpenEye OEToolkits 1.7.6CC(C)N1CCCC1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4

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SMILES CANONICAL

CACTVS 3.370CC(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc4cnc5[nH]ccc5c34
OpenEye OEToolkits 1.7.6CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4

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InChI

InChI 1.03InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1

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InChIKey

InChI 1.03XDHQVHVOFHWRNB-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-4e5w:
JAK1 kinase (JH1 domain) in complex with compound 26

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