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- ChemComp-65L: [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65L
NameName: [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol

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Chemical information

Composition
Formula: C23H23FN6O2 / Number of atoms: 55 / Formula weight: 434.466 / Formal charge: 0
Others

7vdp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 65L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VDP
History
Create componentSep 9, 2021
Initial releaseMar 9, 2022
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 3.385OCc1ccn(n1)c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccc(n2)CO)F)Nc3cc4c(ccc(n4)OC5CCNCC5)cn3

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SMILES CANONICAL

CACTVS 3.385OCc1ccn(n1)c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccc(n2)CO)F)Nc3cc4c(ccc(n4)OC5CCNCC5)cn3

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InChI

InChI 1.03InChI=1S/C23H23FN6O2/c24-19-11-17(30-10-7-16(14-31)29-30)2-3-20(19)27-22-12-21-15(13-26-22)1-4-23(28-21)32-18-5-8-25-9-6-18/h1-4,7,10-13,18,25,31H,5-6,8-9,14H2,(H,26,27)

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InChIKey

InChI 1.03DSHAIQLEQCKJIR-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7vdp:
The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1

PDB-7vdu:
The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1

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