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SummaryGeometryRelated PDB entries

DOK

Summary
Name:(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:C22 H24 Cl N O3
Formal charge:0
Formula weight:385.884 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H24ClNO3/c1-15(2)20(16-7-9-17(23)10-8-16)21(25)24-13-11-22(12-14-24)26-18-5-3-4-6-19(18)27-22/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
InChIKeyInChI1.03UDAMUOKENMUCKG-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
SMILESCACTVS3.385CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3
SMILESOpenEye OEToolkits2.0.6CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3

222624

PDB entries from 2024-07-17

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