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SummaryGeometryRelated PDB entries

JXA

Summary
Name:(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
Formula:C13 H14 Cl2 N4 O2
Formal charge:0
Formula weight:329.182 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
OpenEye OEToolkits2.0.6(2~{R},3~{S},4~{R})-2-[[4-[3,5-bis(chloranyl)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
InChIInChI1.03InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1
InChIKeyInChI1.03QVWPLFTVMWIDFF-UPJWGTAASA-N
SMILES_CANONICALCACTVS3.385O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
SMILESCACTVS3.385O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O
SMILESOpenEye OEToolkits2.0.6c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O

218853

PDB entries from 2024-04-24

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