PRD_900101
概要
| 名称: | THIO-MALTOHEXAOSE |
| 組成式: | C36 H62 O28 S3 |
| 化学式量: | 1039.056 |
| 分子種別: | saccharide |
| ポリマー配列: | 4SG, GLC, 4SG, GLC, 4SG, GLC |
| 非ポリマー要素: | |
| BIRDクラス: | Substrate analog |
| PDB中の表現: | branched |
| 表記: | oligosaccharide with S-glycosidic bond between monosaccharides |
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopy ranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydro xymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydrox ymethyl)oxan-2-yl]sulfanyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfany l-6-(hydroxymethyl)oxane-2,3,4-triol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | S(C3C(OC(OC2C(O)C(O)C(SC1C(O)C(O)C(O)OC1CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(SC4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H](S[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](S[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](S[C@ @H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O) [C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O[CH]3[CH](CO)O[CH](S[CH]4[CH](CO)O[CH](O[CH]5[CH](CO)O[CH](S[CH]6[CH](CO)O[CH](O)[CH] (O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S[C@ @H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO )CO)CO)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)SC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(2 7)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1 -6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,3 6-/m1/s1 |
| InChIKey | InChI | 1.03 | UMAYFXWVUSVOCQ-QXVNYKTNSA-N |
