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SummaryGeometryRelated PDB entries

2OX

Summary
Name:(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
Formula:C13 H16 N4 O2
Formal charge:0
Formula weight:260.292 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
OpenEye OEToolkits1.9.2(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O
InChIInChI1.03InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1
InChIKeyInChI1.03HPPFSIKUULBMIZ-KNDHEWATSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3
SMILESCACTVS3.385C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O
SMILESOpenEye OEToolkits1.9.2CC1C(C(C(N1)c2cn(nn2)c3ccccc3)O)O

219140

PDB entries from 2024-05-01

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