L24
概要
| 表記: | [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PYRIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID |
| 別名: | LY249543 |
| 組成式: | C21 H25 N5 O6 |
| 電荷: | 0 |
| 化学式量: | 443.453 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 | N-[(4-{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic 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=C(O)C(NC(=O)c1ccc(cc1)CCC3Cc2c(nc(nc2NC3)N)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(O)c2C[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2n1 |
| SMILES | CACTVS | 3.341 | Nc1nc(O)c2C[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC[C@H]2Cc3c(nc(nc3O)N)NC2)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCC2Cc3c(nc(nc3O)N)NC2)C(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | ZUQBAQVRAURMCL-WFASDCNBSA-N |
