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- ChemComp-63I: (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63I
NameName: (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol

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Chemical information

Composition
Formula: C25H27FN6O / Number of atoms: 60 / Formula weight: 446.52 / Formal charge: 0
Others

7vdr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 63I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VDR
History
Create componentSep 9, 2021
Initial releaseMar 9, 2022
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 3.385CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2
OpenEye OEToolkits 2.0.7CC(c1ccc2cnc(cc2n1)Nc3ccc(cc3F)n4cccn4)(C5CCN(CC5)C)O

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2
OpenEye OEToolkits 2.0.7C[C@](c1ccc2cnc(cc2n1)Nc3ccc(cc3F)n4cccn4)(C5CCN(CC5)C)O

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InChI

InChI 1.03InChI=1S/C25H27FN6O/c1-25(33,18-8-12-31(2)13-9-18)23-7-4-17-16-27-24(15-22(17)29-23)30-21-6-5-19(14-20(21)26)32-11-3-10-28-32/h3-7,10-11,14-16,18,33H,8-9,12-13H2,1-2H3,(H,27,30)/t25-/m1/s1

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InChIKey

InChI 1.03OYWQYSATLUKKCZ-RUZDIDTESA-N

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PDB entries

Showing all 1 items

PDB-7vdr:
The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13

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