77P
概要
| 表記: | N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide |
| 組成式: | C20 H17 F N4 O5 |
| 電荷: | 0 |
| 化学式量: | 412.371 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 | N-{2-[(4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carbonyl)amino]ethyl}-6-hydroxypyrimidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[2-[[5-(4-fluorophenyl)-2,3-bis(oxidanyl)phenyl]carbonylamino]ethyl]-6-oxidanyl-pyrimidine-4-carboxamide |
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 | c1c(ccc(F)c1)c2cc(c(c(c2)C(=O)NCCNC(c3cc(O)ncn3)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H17FN4O5/c21-13-3-1-11(2-4-13)12-7-14(18(28)16(26)8-12)19(29)22-5-6-23-20(30)15-9-17(27)25-10-24-15/h1-4,7-10,26,28H,5-6H2,(H,22,29)(H,23,30)(H,24,25,27) |
| InChIKey | InChI | 1.03 | OVOPZHOSJPXQEE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(ncn1)C(=O)NCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3 |
| SMILES | CACTVS | 3.385 | Oc1cc(ncn1)C(=O)NCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c3cc(ncn3)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c3cc(ncn3)O)F |
