GYA
概要
| 表記: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-ox o-1,6-dihydropyrimidine-4-carboxamide |
| 別名: | SRI-30026 |
| 組成式: | C28 H29 Cl N4 O6 S |
| 電荷: | 0 |
| 化学式量: | 585.071 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 | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-~{N}-(5,6-dimethoxy-2,3-dihydro-1~{H}-inden-2-yl)-5-oxidanyl-6-oxidanylidene-1~{H}-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 | C3(=O)C(O)=C(C(=O)NC2Cc1cc(OC)c(cc1C2)OC)N=C(N3)C4CCCN4C(CSc5ccccc5Cl)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H29ClN4O6S/c1-38-20-12-15-10-17(11-16(15)13-21(20)39-2)30-27(36)24-25(35)28(37)32-26(31-24)19-7-5-9-33(19)23(34)14-40-22-8-4-3-6-18(22)29/h3-4,6,8,12-13,17,19,35H,5,7,9-11,14H2,1-2H3,(H,30,36)(H,31,32,37)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | DUURZOUMZXZFQN-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CC(Cc2cc1OC)NC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl |
| SMILES | CACTVS | 3.385 | COc1cc2CC(Cc2cc1OC)NC(=O)C3=C(O)C(=O)NC(=N3)[CH]4CCCN4C(=O)CSc5ccccc5Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OC)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OC)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O |
