BUL
Summary
| Name: | BULGECIN A |
| Formula: | C16 H29 N3 O14 S2 |
| Formal charge: | 0 |
| Formula weight: | 551.543 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[(4S,5R)-4-{[2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-glucopyranosyl]oxy}-5-(hydroxymethyl)-L-prolyl]amino}ethanesulfonic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-2-yl]carbonylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)CCNC(=O)C2NC(C(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C2)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCC[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[CH]1O[CH]2C[CH](N[CH]2CO)C(=O)NCC[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C(C(OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | RPNZWZDLNYCCIG-HMMVDTEZSA-N |
