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V37

Summary
Name:[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
Formula:C22 H25 N O2
Formal charge:0
Formula weight:335.439 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.1[(1R,5S)-8-phenethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4
SMILESCACTVS3.352O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.6.1c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3)OC(=O)c4ccccc4
SMILESOpenEye OEToolkits1.6.1c1ccc(cc1)CCN2C3CCC2CC(C3)OC(=O)c4ccccc4
InChIInChI1.03InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+
InChIKeyInChI1.03ZVQCTZVWEBSXKK-AERCQKQUSA-N

219869

PDB entries from 2024-05-15

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