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- ChemComp-OWB: ~{N}-[3-[6-[(3~{R})-piperidin-3-yl]-2-pyridin-4-yl-pyrimidin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWB
NameName: ~{N}-[3-[6-[(3~{R})-piperidin-3-yl]-2-pyridin-4-yl-pyrimidin-4-yl]oxyphenyl]ethanamide

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Chemical information

Composition
Formula: C22H23N5O2 / Number of atoms: 52 / Formula weight: 389.45 / Formal charge: 0
Others

6ykd

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKD
History
Create componentApr 6, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(=O)Nc1cccc(Oc2cc(nc(n2)c3ccncc3)[CH]4CCCNC4)c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)Oc2cc(nc(n2)c3ccncc3)C4CCCNC4

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cccc(Oc2cc(nc(n2)c3ccncc3)[C@@H]4CCCNC4)c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)Oc2cc(nc(n2)c3ccncc3)[C@@H]4CCCNC4

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InChI

InChI 1.03InChI=1S/C22H23N5O2/c1-15(28)25-18-5-2-6-19(12-18)29-21-13-20(17-4-3-9-24-14-17)26-22(27-21)16-7-10-23-11-8-16/h2,5-8,10-13,17,24H,3-4,9,14H2,1H3,(H,25,28)/t17-/m1/s1

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InChIKey

InChI 1.03KUZQQGDXOKMLJL-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-6ykd:
Human Pim-1 kinase in complex with an inhibitor identified by virtual screening

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