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SummaryGeometryRelated PDB entries

7K4

Summary
Name:2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
Formula:C20 H19 F N2 O2
Formal charge:0
Formula weight:338.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m1/s1
InChIKeyInChI1.03WMVNTKWNIVSPIC-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385C[C@@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
SMILESCACTVS3.385C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3
SMILESOpenEye OEToolkits2.0.6CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3

222415

PDB entries from 2024-07-10

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