3FL
概要
| 表記: | 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid |
| 組成式: | C17 H22 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 346.381 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[[4-[(2,6-dioxo-3H-pyrimidin-4-yl)methylamino]butylamino]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 | 10.04 | O=C1NC(=CC(=O)N1)CNCCCCNCc2cc(C(=O)O)ccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1 |
| SMILES | CACTVS | 3.341 | OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O)N2 |
| InChI | InChI | 1.03 | InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25) |
| InChIKey | InChI | 1.03 | PLKKHOGCWCJFJX-UHFFFAOYSA-N |
