LKS
概要
| 表記: | N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine |
| 別名: | N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BROMIDE 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM; N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannosylamine; N-[(1Z)-2-phenylethanimidoyl]-5-thio-D-mannosylamine; N-[(1Z)-2-phenylethanimidoyl]-5-thio-mannosylamine |
| 組成式: | C14 H20 N2 O4 S |
| 電荷: | 0 |
| 化学式量: | 312.385 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine |
| OpenEye OEToolkits | 1.5.0 | 2-phenyl-N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethanimidamide |
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 | [N@H]=C(NC1SC(C(O)C(O)C1O)CO)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1S[C@H](NC(=N)Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1S[CH](NC(=N)Cc2ccccc2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/Cc1ccccc1)\N[C@@H]2[C@H]([C@H]([C@@H]([C@H](S2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(Cc1ccccc1)NC2C(C(C(C(S2)CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H20N2O4S/c15-10(6-8-4-2-1-3-5-8)16-14-13(20)12(19)11(18)9(7-17)21-14/h1-5,9,11-14,17-20H,6-7H2,(H2,15,16)/t9-,11-,12+,13+,14+/m1/s1 |
| InChIKey | InChI | 1.03 | WKJQYOUTPMBFSL-CYDRSHDDSA-N |
