ABL
Summary
| Name: | (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside |
| Synonyms: | 5-amino-5-deoxy-cellobiono-1,5-lactam (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside |
| Formula: | C12 H21 N O10 |
| Formal charge: | 0 |
| Formula weight: | 339.296 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside |
| OpenEye OEToolkits | 1.7.2 | (3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidany l)piperidin-2-one |
| PDB-CARE | 1.0 | 5-amino-5-deoxy-cellobiono-1,5-lactam |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | OC[CH]1NC(=O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C(C1C(C(C(C(=O)N1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | WXSNJJDPPISYEF-ZNLUKOTNSA-N |
