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V38

Summary
Name:[(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
Formula:C23 H28 N O3
Formal charge:1
Formula weight:366.473 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.1[(1R,5S)-8-[(2R)-2-hydroxy-2-phenyl-ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4
SMILESCACTVS3.352C[N+]1(C[CH](O)c2ccccc2)[CH]3CC[CH]1C[CH](C3)OC(=O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.6.1C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H](c4ccccc4)O
SMILESOpenEye OEToolkits1.6.1C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4ccccc4)O
InChIInChI1.03InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21+,22-,24+/m0/s1
InChIKeyInChI1.03UOBMQJGLFUHOEX-KVZQYWQLSA-N

248942

PDB entries from 2026-02-11

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