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SummaryGeometryRelated PDB entries

81I

Summary
Name:(4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one
Formula:C25 H24 F N3 O3
Formal charge:0
Formula weight:433.475 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H24FN3O3/c26-20-7-3-18(4-8-20)19-5-9-21(10-6-19)29-17-22(16-24(29)30)27-11-13-28(14-12-27)25(31)23-2-1-15-32-23/h1-10,15,22H,11-14,16-17H2/t22-/m1/s1
InChIKeyInChI1.06HVVLTSHAUJYILM-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(cc1)c2ccc(cc2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5occc5
SMILESCACTVS3.385Fc1ccc(cc1)c2ccc(cc2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5occc5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(oc1)C(=O)N2CCN(CC2)[C@@H]3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7c1cc(oc1)C(=O)N2CCN(CC2)C3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc5)F

222624

PDB entries from 2024-07-17

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