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SummaryGeometryRelated PDB entries

V27

Summary
Name:1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
Formula:C28 H30 F6 N2 O3
Formal charge:0
Formula weight:556.54 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
OpenEye OEToolkits2.0.71-[4-[(3~{S},4~{S})-4-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-3-methyl-3-phenyl-pyrrolidin-1-yl]carbonylpiperidin-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(C(F)(F)F)(c1ccc(cc1)C2C(CN(C2)C(C3CCN(C(=O)C)CC3)=O)(c4ccccc4)C)C(F)(F)F
InChIInChI1.03InChI=1S/C28H30F6N2O3/c1-18(37)35-14-12-20(13-15-35)24(38)36-16-23(25(2,17-36)21-6-4-3-5-7-21)19-8-10-22(11-9-19)26(39,27(29,30)31)28(32,33)34/h3-11,20,23,39H,12-17H2,1-2H3/t23-,25+/m0/s1
InChIKeyInChI1.03YXYVNJXYQMACDG-UKILVPOCSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCC(CC1)C(=O)N2C[C@@H](c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[C@](C)(C2)c4ccccc4
SMILESCACTVS3.385CC(=O)N1CCC(CC1)C(=O)N2C[CH](c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[C](C)(C2)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N1CCC(CC1)C(=O)N2C[C@H]([C@@](C2)(C)c3ccccc3)c4ccc(cc4)C(C(F)(F)F)(C(F)(F)F)O
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCC(CC1)C(=O)N2CC(C(C2)(C)c3ccccc3)c4ccc(cc4)C(C(F)(F)F)(C(F)(F)F)O

222415

건을2024-07-10부터공개중

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