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SummaryGeometryRelated PDB entries

0NN

Summary
Name:1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
Formula:C27 H35 N3 O2
Formal charge:0
Formula weight:433.586 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
OpenEye OEToolkits1.7.6(2R)-1-(phenylmethyl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
InChIInChI1.03InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
InChIKeyInChI1.03MAKMQGKJURAJEN-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5
SMILESCACTVS3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[CH]4CCCN4Cc5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4

218500

PDB entries from 2024-04-17

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