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SummaryGeometryRelated PDB entries

11N

Summary
Name:1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
Formula:C22 H24 N2 O2
Formal charge:0
Formula weight:348.438 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-{1'-[(2E)-3-phenylprop-2-enoyl]spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine
OpenEye OEToolkits1.5.01-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenyl-prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C=C\c4ccccc4
SMILES_CANONICALCACTVS3.341NCc1ccc2OCC3(CCN(CC3)C(=O)/C=C/c4ccccc4)c2c1
SMILESCACTVS3.341NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN
InChIInChI1.03InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
InChIKeyInChI1.03RQWYWHUKHYFIPB-VQHVLOKHSA-N

218853

PDB entries from 2024-04-24

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