YK5
概要
| 表記: | 7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 組成式: | C24 H26 F N5 O6 S |
| 電荷: | 0 |
| 化学式量: | 531.557 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic 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 |
| InChI | InChI | 1.06 | InChI=1S/C24H26FN5O6S/c1-12(30-10-15(36-24(30)33)9-28-23(26)27)16-4-3-5-17-19(21(22(31)32)29-20(16)17)13-6-7-14(18(25)8-13)11-37(2,34)35/h3-8,12,15,29H,9-11H2,1-2H3,(H,31,32)(H4,26,27,28)/t12-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | XCNBPRROAQZFCF-SWLSCSKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C[C@@H](CNC(N)=N)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES | CACTVS | 3.385 | C[CH](N1C[CH](CNC(N)=N)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCC1CN(C(=O)O1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=N)N |
