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CCA

Summary
Name:2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID METHYL ESTER
Synonyms:COCAINE
Formula:C17 H22 N O4
Formal charge:1
Formula weight:304.361 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2S,3R,5R,8R)-2-(methoxycarbonyl)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azoniabicyclo[3.2.1]octane
OpenEye OEToolkits1.5.0methyl (1S,2S,3R,5R,8R)-8-methyl-3-(phenylcarbonyloxy)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)C3C1[NH+](C)C(CC1)CC3OC(=O)c2ccccc2
SMILES_CANONICALCACTVS3.341COC(=O)[C@@H]1[C@@H](C[C@H]2CC[C@@H]1[NH+]2C)OC(=O)c3ccccc3
SMILESCACTVS3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1[NH+]2C)OC(=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@@H+]1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)OC(=O)c3ccccc3)C(=O)OC
SMILESOpenEye OEToolkits1.5.0C[NH+]1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
InChIInChI1.03InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m1/s1
InChIKeyInChI1.03ZPUCINDJVBIVPJ-BARDWOONSA-O

223790

PDB entries from 2024-08-14

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