RKS
概要
| 表記: | methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate |
| 別名: | 2,3-catecholamide bis-lysine(hydroxamate) methyl ester |
| 組成式: | C24 H36 N4 O10 |
| 電荷: | 0 |
| 化学式量: | 540.563 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 11.02 | methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate |
| OpenEye OEToolkits | 1.6.1 | methyl (2S)-2-[[(2R)-2-[(2,3-dihydroxyphenyl)carbonylamino]-6-[ethanoyl(hydroxy)amino]hexanoyl]amino]-6-[ethanoyl(hydroxy)amino]hexanoate |
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 | 11.02 | O=C(OC)C(NC(=O)C(NC(=O)c1cccc(O)c1O)CCCCN(O)C(=O)C)CCCCN(O)C(=O)C |
| SMILES_CANONICAL | CACTVS | 3.352 | COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O |
| SMILES | CACTVS | 3.352 | COC(=O)[CH](CCCCN(O)C(C)=O)NC(=O)[CH](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N(CCCC[C@H](C(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)N(CCCCC(C(=O)NC(CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cccc(c1O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H36N4O10/c1-15(29)27(36)13-6-4-10-18(25-22(33)17-9-8-12-20(31)21(17)32)23(34)26-19(24(35)38-3)11-5-7-14-28(37)16(2)30/h8-9,12,18-19,31-32,36-37H,4-7,10-11,13-14H2,1-3H3,(H,25,33)(H,26,34)/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | WXZHDJXCVBLPHY-MOPGFXCFSA-N |
