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SummaryGeometryRelated PDB entries

74S

Summary
Name:9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole
Formula:C31 H34 N5
Formal charge:1
Formula weight:476.635 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.69-[[1-[(1~{S},5~{R})-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methyl]carbazole

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C31H34N5/c1-36(18-17-23-9-3-2-4-10-23)26-15-16-27(36)20-25(19-26)35-22-24(32-33-35)21-34-30-13-7-5-11-28(30)29-12-6-8-14-31(29)34/h2-14,22,25-27H,15-21H2,1H3/q+1/t25-,26-,27+,36+
InChIKeyInChI1.03DLTSAPZJTNDMKP-OYZUSPJKSA-N
SMILES_CANONICALCACTVS3.385C[N@@+]1(CCc2ccccc2)[C@H]3CC[C@@H]1C[C@H](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4
SMILESCACTVS3.385C[N+]1(CCc2ccccc2)[CH]3CC[CH]1C[CH](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4
SMILES_CANONICALOpenEye OEToolkits2.0.6C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7
SMILESOpenEye OEToolkits2.0.6C[N+]1(C2CCC1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7

224931

PDB entries from 2024-09-11

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