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SummaryGeometryRelated PDB entries

O2X

Summary
Name:~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
Formula:C23 H31 Cl2 N3 O3
Formal charge:0
Formula weight:468.417 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H31Cl2N3O3/c24-15-20(29)28-9-5-22(6-10-28)13-17(14-22)16-26-21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,30)
InChIKeyInChI1.06KPSDEBOPURTRLW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2
SMILESCACTVS3.385ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(ccc1NC2(CCOCC2)C(=O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl
SMILESOpenEye OEToolkits3.1.0.0c1cc(ccc1NC2(CCOCC2)C(=O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl

227111

PDB entries from 2024-11-06

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