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OIN

Summary
Name:(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE
Synonyms:ATROPINE
Formula:C17 H23 N O3
Formal charge:0
Formula weight:289.369 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
OpenEye OEToolkits1.5.0[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO
SMILES_CANONICALCACTVS3.341CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
SMILESCACTVS3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](CO)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
SMILESOpenEye OEToolkits1.5.0CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
InChIInChI1.03InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyInChI1.03RKUNBYITZUJHSG-QKPAOTATSA-N

221051

PDB entries from 2024-06-12

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