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UER

Summary
Name:1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
Formula:C21 H23 Cl F3 N3 O3 S
Formal charge:0
Formula weight:489.939 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
OpenEye OEToolkits2.0.71-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonyl-propan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(nc1)S(=O)(=O)C(C)(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI1.06InChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyInChI1.06MFQQEGNFXSEGTC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C(=O)N1CCN(CC1)Cc2ccc(Cl)cc2)[S](=O)(=O)c3ccc(cn3)C(F)(F)F
SMILESCACTVS3.385CC(C)(C(=O)N1CCN(CC1)Cc2ccc(Cl)cc2)[S](=O)(=O)c3ccc(cn3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C(=O)N1CCN(CC1)Cc2ccc(cc2)Cl)S(=O)(=O)c3ccc(cn3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C)(C(=O)N1CCN(CC1)Cc2ccc(cc2)Cl)S(=O)(=O)c3ccc(cn3)C(F)(F)F

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PDB entries from 2024-07-10

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