5KS
Summary
| Name: | 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside |
| Formula: | C28 H30 F2 N6 O8 S |
| Formal charge: | 0 |
| Formula weight: | 648.635 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside |
| OpenEye OEToolkits | 1.9.2 | (2S,3R,4S,5R,6R)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n3nnc(c2ccc(F)cc2)c3)O4)n5cc(nn5)c6ccc(F)cc6)O |
| InChI | InChI | 1.03 | InChI=1S/C28H30F2N6O8S/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | MOGSKCDGWWHHND-MQFIMZJJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6ccc(F)cc6 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6ccc(F)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccc(cc6)F)O)CO)O)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccc(cc6)F)O)CO)O)F |
