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- ChemComp-61U: 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 61U
NameName: 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile

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Chemical information

Composition
Formula: C27H31FN6O2 / Number of atoms: 67 / Formula weight: 490.572 / Formal charge: 0
Others

7vds

Type: non-polymer / PDB classification: HETAIN / Three letter code: 61U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VDS
History
Create componentSep 9, 2021
Initial releaseMar 9, 2022
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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(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
OpenEye OEToolkits 2.0.7CC(c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
OpenEye OEToolkits 2.0.7C[C@](c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O

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InChI

InChI 1.03InChI=1S/C27H31FN6O2/c1-27(35,20-5-7-33(2)8-6-20)25-4-3-18-17-30-26(15-22(18)31-25)32-23-14-24(19(16-29)13-21(23)28)34-9-11-36-12-10-34/h3-4,13-15,17,20,35H,5-12H2,1-2H3,(H,30,32)/t27-/m1/s1

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InChIKey

InChI 1.03ODDUUXAHBDCKIJ-HHHXNRCGSA-N

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PDB entries

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PDB-7vds:
The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24

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