AFY
概要
| 表記: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid |
| 組成式: | C16 H29 N2 O10 P S |
| 電荷: | 0 |
| 化学式量: | 472.448 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[3-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethylsulfanyl]oxetan-3-yl]ethanoic acid |
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 | C(SC1(CC(O)=O)COC1)CNC(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H29N2O10PS/c1-15(2,8-28-29(24,25)26)13(22)14(23)18-4-3-11(19)17-5-6-30-16(7-12(20)21)9-27-10-16/h13,22H,3-10H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)(H2,24,25,26)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | WYVQKYVITQEIME-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC1(COC1)CC(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC1(COC1)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O |
