ZQV
概要
| 表記: | 5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid |
| 組成式: | C28 H25 Cl N4 O4 |
| 電荷: | 0 |
| 化学式量: | 516.976 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 | 5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[[5-[4-[(4~{R})-4-acetamidocyclohexen-1-yl]phenyl]-6-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methyl-benzoic 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 | CC(=O)NC1CC=C(CC1)c1ccc(cc1)c1nc2nc(Oc3cc(C(=O)O)c(C)cc3)[NH]c2cc1Cl |
| InChI | InChI | 1.03 | InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | DYYYOJWTTPYOIK-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1CCC(=CC1)c2ccc(cc2)c3nc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1CCC(=CC1)c2ccc(cc2)c3nc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(nc3n2)c4ccc(cc4)C5=CC[C@@H](CC5)NC(=O)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(nc3n2)c4ccc(cc4)C5=CCC(CC5)NC(=O)C)Cl |
