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SummaryGeometryRelated PDB entries

798

Summary
Name:{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Formula:C22 H21 N O2 S
Formal charge:0
Formula weight:363.473 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
OpenEye OEToolkits1.5.0[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]-(4-thiophen-3-ylphenyl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4
SMILES_CANONICALCACTVS3.341O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4
SMILESCACTVS3.341O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4
InChIInChI1.03InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
InChIKeyInChI1.03VUWFJUJWAWMRQN-HXUWFJFHSA-N

224931

PDB entries from 2024-09-11

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