A1AVJ
Summary
| Name: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-L-glycero-alpha-D-allo-octopyranoside |
| Formula: | C16 H32 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 408.447 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-L-glycero-alpha-D-allo-octopyranoside |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{S})-1-[(2~{S},3~{S},5~{R},6~{S})-5-azanyl-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-3-oxidanyl-oxan-2-yl]-1,3-bis(oxidanyl)propan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC(CO)C(O)C1OC(OC2C(O)C(O)C(N)CC2N)C(N)CC1O |
| InChI | InChI | 1.06 | InChI=1S/C16H32N4O8/c1-5(22)20-9(4-21)12(25)15-10(23)3-8(19)16(28-15)27-14-7(18)2-6(17)11(24)13(14)26/h6-16,21,23-26H,2-4,17-19H2,1H3,(H,20,22)/t6-,7+,8-,9+,10+,11+,12-,13-,14-,15+,16+/m1/s1 |
| InChIKey | InChI | 1.06 | MJGXTLDNWXSQPF-JBBPOTEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](CO)[C@@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)C[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CO)[CH](O)[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)C[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](CO)[C@H]([C@@H]1[C@H](C[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)N)N)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CO)C(C1C(CC(C(O1)OC2C(CC(C(C2O)O)N)N)N)O)O |
