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SummaryGeometryRelated PDB entries

GB3

Summary
Name:(2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
Formula:C14 H22 N2 O3
Formal charge:0
Formula weight:266.336 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol
OpenEye OEToolkits1.5.0(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]-5-methyl-pyrrolidine-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C(NC(CNC(c1ccccc1)CO)C2O)C
SMILES_CANONICALCACTVS3.341C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
SMILESCACTVS3.341C[CH]1N[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1[C@@H]([C@@H]([C@H](N1)CN[C@@H](CO)c2ccccc2)O)O
SMILESOpenEye OEToolkits1.5.0CC1C(C(C(N1)CNC(CO)c2ccccc2)O)O
InChIInChI1.03InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyInChI1.03KHLOMLBNZUMIHX-QKGWFMCXSA-N

226707

数据于2024-10-30公开中

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