ZYG
概要
| 表記: | 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoic acid |
| 組成式: | C35 H53 N5 O12 |
| 電荷: | 0 |
| 化学式量: | 735.822 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 | 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoic acid |
| OpenEye OEToolkits | 1.7.0 | 9-[hydroxy-[(5S,6R)-6-hydroxy-6-[(2S)-4-[[(3S)-1-hydroxy-2-oxo-azepan-3-yl]amino]-4-oxo-butan-2-yl]oxy-5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]hexyl]amino]-9-oxo-nonanoic 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 | O=C(NC(CCCCN(O)C(=O)CCCCCCCC(=O)O)C(O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)C2N=C(OC2)c3c(O)cccc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)O[C@@H](O)[C@H](CCCCN(O)C(=O)CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O |
| SMILES | CACTVS | 3.370 | C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)O[CH](O)[CH](CCCCN(O)C(=O)CCCCCCCC(O)=O)NC(=O)[CH]2COC(=N2)c3ccccc3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](CC(=O)N[C@H]1CCCCN(C1=O)O)O[C@H]([C@H](CCCCN(C(=O)CCCCCCCC(=O)O)O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(CC(=O)NC1CCCCN(C1=O)O)OC(C(CCCCN(C(=O)CCCCCCCC(=O)O)O)NC(=O)C2COC(=N2)c3ccccc3O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H53N5O12/c1-23(21-29(42)36-25-14-9-12-20-40(50)34(25)47)52-35(48)26(37-32(46)27-22-51-33(38-27)24-13-7-8-16-28(24)41)15-10-11-19-39(49)30(43)17-5-3-2-4-6-18-31(44)45/h7-8,13,16,23,25-27,35,41,48-50H,2-6,9-12,14-15,17-22H2,1H3,(H,36,42)(H,37,46)(H,44,45)/t23-,25-,26-,27-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | IAYIKQLBDQWIRR-QMSOLXAJSA-N |
