4QY
概要
| 表記: | 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose |
| 別名: | beta-N-acetylglucosamine-6-phosphate N-acetyl-6-O-phosphono-beta-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose |
| 組成式: | C8 H16 N O9 P |
| 電荷: | 0 |
| 化学式量: | 301.188 Da |
| 分子種別: | D-saccharide, beta linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-(acetylamino)-2-deoxy-6-O-phosphono-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate |
| PDB-CARE | 1.0 | b-D-GlcpNAc6PO3 |
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 | 12.01 | C1(NC(C)=O)C(OC(C(C1O)O)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | BRGMHAYQAZFZDJ-FMDGEEDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O |
