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SummaryGeometryRelated PDB entries

26S

Summary
Name:(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
Formula:C27 H33 N5 O6 S
Formal charge:0
Formula weight:555.646 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
OpenEye OEToolkits1.7.0(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-ethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(cc1)CC)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4
SMILES_CANONICALCACTVS3.370CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4
SMILESCACTVS3.370CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[CH]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4
SMILES_CANONICALOpenEye OEToolkits1.7.0CCc1ccc(cc1)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(cc3)OC)c4cc(nc(n4)OC)OC
SMILESOpenEye OEToolkits1.7.0CCc1ccc(cc1)S(=O)(=O)N2CCN(CC2C(=O)NCc3ccc(cc3)OC)c4cc(nc(n4)OC)OC
InChIInChI1.03InChI=1S/C27H33N5O6S/c1-5-19-8-12-22(13-9-19)39(34,35)32-15-14-31(24-16-25(37-3)30-27(29-24)38-4)18-23(32)26(33)28-17-20-6-10-21(36-2)11-7-20/h6-13,16,23H,5,14-15,17-18H2,1-4H3,(H,28,33)/t23-/m1/s1
InChIKeyInChI1.03YGDMRJRMDOCTSK-HSZRJFAPSA-N

225946

PDB entries from 2024-10-09

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