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SummaryGeometryRelated PDB entries

W94

Summary
Name:[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
Formula:C23 H28 F3 N5 O S
Formal charge:0
Formula weight:479.562 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
OpenEye OEToolkits1.7.2[(2S,4S)-4-[4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)(F)F)CC4)C5
InChIInChI1.03InChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1
InChIKeyInChI1.03CYNIHEXFNGMKLP-OALUTQOASA-N
SMILES_CANONICALCACTVS3.370FC(F)(F)c1cc([C@H]2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
SMILESCACTVS3.370FC(F)(F)c1cc([CH]2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.7.2c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5

223532

PDB entries from 2024-08-07

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