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SummaryGeometryRelated PDB entries

J8S

Summary
Name:(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
Formula:C21 H25 N O2 S
Formal charge:0
Formula weight:355.494 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
OpenEye OEToolkits2.0.6(2-methoxy-4-methylsulfanyl-phenyl)-[4-(phenylmethyl)piperidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O
InChIInChI1.03InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeyInChI1.03OMGLGPKQUFSRNN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3
SMILESCACTVS3.385COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC
SMILESOpenEye OEToolkits2.0.6COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC

218500

PDB entries from 2024-04-17

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