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SummaryGeometryRelated PDB entries

NIB

Summary
Name:N-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
Formula:C22 H29 Cl2 N3 O3
Formal charge:0
Formula weight:454.39 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H29Cl2N3O3/c23-15-19(28)27-9-5-21(6-10-27)13-18(14-21)25-20(29)22(7-11-30-12-8-22)26-17-3-1-16(24)2-4-17/h1-4,18,26H,5-15H2,(H,25,29)
InChIKeyInChI1.06RTEWATSQXQLGJD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4
SMILESCACTVS3.385ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)NC3CC4(C3)CCN(CC4)C(=O)CCl)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)NC3CC4(C3)CCN(CC4)C(=O)CCl)Cl

222415

PDB entries from 2024-07-10

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