2M7
Summary
Name: | (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol |
Formula: | C13 H15 N O2 |
Formal charge: | 0 |
Formula weight: | 217.264 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol |
OpenEye OEToolkits | 1.9.2 | (2S,3R,4S,5S)-2-methyl-5-(2-phenylethynyl)pyrrolidine-3,4-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(#Cc1ccccc1)C2NC(C)C(O)C2O |
InChI | InChI | 1.03 | InChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1 |
InChIKey | InChI | 1.03 | RPIQJUPODSDSQH-SYEHKZFSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O |
SMILES | CACTVS | 3.385 | C[CH]1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1[C@H]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1C(C(C(N1)C#Cc2ccccc2)O)O |