Obsolete: TNY
Summary
| Name: | (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name) |
| Formula: | C12 H22 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 322.312 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.6.1 | (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)C(N)C(OC1OC(C(O)C(O)C1NC(=O)C)CO)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.352 | C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | KUIFHYPNNRVEKZ-VIJRYAKMSA-N |
