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SummaryGeometryRelated PDB entries

KG2

Summary
Name:[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
Formula:C22 H26 N O3
Formal charge:1
Formula weight:352.447 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1
InChIKeyInChI1.06HOOSGZJRQIVJSZ-LLBVYWAGSA-N
SMILES_CANONICALCACTVS3.385C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
SMILESCACTVS3.385C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(c3ccccc3)(c4ccccc4)O
SMILESOpenEye OEToolkits2.0.7C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O

222415

PDB entries from 2024-07-10

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