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- ChemComp-96Y: 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96Y
NameName: 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine

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Chemical information

Composition
Formula: C21H19F2N7 / Number of atoms: 49 / Formula weight: 407.419 / Formal charge: 0
Others

5v82

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V82
History
Create componentApr 4, 2017
Initial releaseMay 10, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5
CACTVS 3.385Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[CH]5CNCCC5(F)F
OpenEye OEToolkits 2.0.6Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CNCCC5(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H]5CNCCC5(F)F
OpenEye OEToolkits 2.0.6Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F

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InChI

InChI 1.03InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.03OIZRMKSUYVZCDN-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
OpenEye OEToolkits 2.0.61-[6-[(3~{R})-4,4-bis(fluoranyl)piperidin-3-yl]pyridin-2-yl]-6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridine

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PDB entries

Showing all 1 items

PDB-5v82:
PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine)

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