S6N
概要
| 表記: | (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid |
| 組成式: | C15 H18 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 302.328 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 | (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-6,6-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)piperidine-3-carboxylic 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(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | LHAVLCJMCJXCKW-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)CC[CH](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC[C@@H](CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C |
