A1AKE
概要
| 表記: | (2R)-(2,3-dihydro-1-benzofuran-5-yl)[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic acid |
| 組成式: | C17 H14 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 338.317 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 | (2R)-(2,3-dihydro-1-benzofuran-5-yl)[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)ethanoic 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(O)C(NC(=O)c1ncnc2[NH]ccc21)c1cc2CCOc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C17H14N4O4/c22-16(14-11-3-5-18-15(11)20-8-19-14)21-13(17(23)24)10-1-2-12-9(7-10)4-6-25-12/h1-3,5,7-8,13H,4,6H2,(H,21,22)(H,23,24)(H,18,19,20) |
| InChIKey | InChI | 1.06 | GWSVTAOVQPLNIX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1[C@@H](C(=O)O)NC(=O)c3c4cc[nH]c4ncn3)CCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(C(=O)O)NC(=O)c3c4cc[nH]c4ncn3)CCO2 |
