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SummaryGeometryRelated PDB entries

RWD

Summary
Name:(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
Formula:C14 H16 N4 O2
Formal charge:0
Formula weight:272.302 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
OpenEye OEToolkits2.0.6(4~{S},5~{R})-5-methyl-4-oxidanyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3
InChIInChI1.03InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1
InChIKeyInChI1.03UILOQPSPJQYNHO-GXTWGEPZSA-N
SMILES_CANONICALCACTVS3.385C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O
SMILESCACTVS3.385C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3ccccc3
SMILESOpenEye OEToolkits2.0.6CC1(C(CC(=O)N1)O)Cc2cn(nn2)c3ccccc3

223790

PDB entries from 2024-08-14

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