PRD_900090
Summary
Name: | 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside |
Formula: | C12 H19 Cl3 O8 |
Fomular weight: | 397.633 |
Component type: | saccharide |
Polymer sequences: | RRY, RRJ |
Non-polymer components: | |
BIRD class: | Substrate analog |
Represented as: | branched |
Description: | oligosaccharide with reducing-end-to-reducing-end glycosidic bond |
Program | Version | Name |
ACDLabs | 12.01 | 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside |
OpenEye OEToolkits | 1.7.6 | (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-chloranyl-6-(hydroxymethyl)o xane-3,4-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | ClC2C(OC(OC1(OC(C(O)C1O)CCl)CCl)C(O)C2O)CO |
InChI | InChI | 1.03 | InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-, 8+,9-,10+,11-,12+/m1/s1 |
InChIKey | InChI | 1.03 | BAQAVOSOZGMPRM-QBMZZYIRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[C]2(CCl)O[CH](CCl)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O |