P7U
概要
| 表記: | {(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile |
| 組成式: | C35 H37 Cl F N7 O5 |
| 電荷: | 0 |
| 化学式量: | 690.164 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 | {(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S})-4-[7-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-[(3~{S})-2,2,3-tris(oxidanyl)butanoyl]piperazin-2-yl]ethanenitrile |
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 | CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C35H37ClFN7O5/c1-21(45)35(47,48)32(46)44-17-16-42(19-23(44)10-13-38)31-25-18-39-29(24-8-2-6-22-7-3-9-26(36)27(22)24)28(37)30(25)40-33(41-31)49-20-34-11-4-14-43(34)15-5-12-34/h2-3,6-9,18,21,23,45,47-48H,4-5,10-12,14-17,19-20H2,1H3/t21-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | ODVFPOIDMRCQHU-GMAHTHKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67 |
| SMILES | CACTVS | 3.385 | C[CH](O)C(O)(O)C(=O)N1CCN(C[CH]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(C(=O)N1CCN(C[C@@H]1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)N1CCN(CC1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O |
