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SummaryGeometryRelated PDB entries

24F

Summary
Name:(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
Formula:C23 H30 N2 O7 S2
Formal charge:0
Formula weight:510.624 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
OpenEye OEToolkits1.5.0(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c2sc(c1ccc(OCC)cc1)cc2)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3
SMILES_CANONICALCACTVS3.341CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(O)=O
SMILESCACTVS3.341CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[CH](C3CCN(CC3)C(=O)OC(C)C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(=O)O
SMILESOpenEye OEToolkits1.5.0CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(C3CCN(CC3)C(=O)OC(C)C)C(=O)O
InChIInChI1.03InChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKeyInChI1.03GYETWAWIKBOMPE-OAQYLSRUSA-N

222415

PDB entries from 2024-07-10

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