Obsolete: TNR
Summary
| Name: | O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERINE |
| Formula: | C11 H20 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 308.285 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminopropanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-amino-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)COC1OC(C(O)C(O)C1NC(=O)C)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | REDMNGDGDYFZRE-WKWISIMFSA-N |
