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- ChemComp-24N: 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 24N
NameName: 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C23H25F2N9O / Number of atoms: 60 / Formula weight: 481.501 / Formal charge: 0
Others

7ovj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 24N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVJ
History
Create componentJun 15, 2021
Initial releaseJul 20, 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 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CC(F)(F)c4ccccc4)nn3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CC(c5ccccc5)(F)F)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CC(F)(F)c4ccccc4)nn3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)CC(c5ccccc5)(F)F)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C23H25F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h3-5,7-8,12,14,16H,2,6,9-11,13H2,1H3,(H2,26,27,28)/t16-/m1/s1

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InChIKey

InChI 1.03RKZKJXWXRLEVRP-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-7ovj:
Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine

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