5KQ
Summary
| Name: | (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid |
| Synonyms: | (6R)-5-(acetylamino)-6-[(1S,2S)-3-(acetylamino)-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic
acid (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulosonic acid; (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulosonic acid; (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-threo-hex-2-ulosonic acid |
| Formula: | C13 H22 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 350.322 Da |
| Component type: | L-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R)-5-(acetylamino)-6-[(1S,2S)-3-(acetylamino)-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid |
| OpenEye OEToolkits | 1.9.2 | (2R,4S,5R,6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid |
| PDB-CARE | 1.0 | a-D-Neup5Ac9NAc |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1C(OC(CC1O)(O)C(O)=O)C(O)C(CNC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C13H22N2O9/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(23,24-11)12(21)22/h7-11,18-20,23H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22)/t7-,8-,9+,10-,11+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | VOVFDZJABRGWTQ-IAGKUOAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)NC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)NC[C@@H]([C@@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NCC(C(C1C(C(CC(O1)(C(=O)O)O)O)NC(=O)C)O)O |
