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- ChemComp-50D: 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 50D
NameName: 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile

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Chemical information

Composition
Formula: C23H26F2N6O / Number of atoms: 58 / Formula weight: 440.489 / Formal charge: 0
Others

5ceo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CEO
History
Create componentJul 7, 2015
Initial releaseOct 14, 2015
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

CACTVS 3.385FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5
OpenEye OEToolkits 1.9.2c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5

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SMILES CANONICAL

CACTVS 3.385FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5
OpenEye OEToolkits 1.9.2c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5

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InChI

InChI 1.03InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)

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InChIKey

InChI 1.03RHFIAUKMKYHHFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.22-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile

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PDB entries

Showing all 1 items

PDB-5ceo:
DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile

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