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SummaryGeometryRelated PDB entries

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Summary
Name:(3R,5R)-3-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)-5-{3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
Formula:C21 H19 F3 N6 O4 S
Formal charge:0
Formula weight:508.474 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3R,5R)-3-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)-5-{3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
OpenEye OEToolkits3.1.0.0(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN(Cc1nc(cs1)C1(O)CC(NC1)c1nc(no1)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)CC#C
InChIInChI1.06InChI=1S/C21H19F3N6O4S/c1-3-6-29(2)9-17-26-16(10-35-17)20(31)8-14(25-11-20)19-27-18(28-34-19)13-5-4-12(21(22,23)24)7-15(13)30(32)33/h1,4-5,7,10,14,25,31H,6,8-9,11H2,2H3/t14-,20-/m1/s1
InChIKeyInChI1.06COBDFCAWUNRFOD-JLTOFOAXSA-N
SMILES_CANONICALCACTVS3.385CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N+]([O-])=O)C(F)(F)F
SMILESCACTVS3.385CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[N+]([O-])=O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4[N+](=O)[O-])C(F)(F)F)O
SMILESOpenEye OEToolkits3.1.0.0CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4[N+](=O)[O-])C(F)(F)F)O

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PDB entries from 2026-07-08

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