BJY
概要
| 表記: | 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium |
| 組成式: | C29 H34 F3 N6 O4 S |
| 電荷: | 1 |
| 化学式量: | 619.678 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 | 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(5-oxidanyl-1~{H}-pyrrolo[3,2-c]pyridin-5-ium-3-yl)piperidin-1-yl]propan-2-ol |
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 | c5(c1CN(CCc1n(CC(O)CN4CCC(c2cnc3cc[n+](cc23)O)CC4)n5)S(C)(=O)=O)c6ccc(cc6)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | OHGFFZPHDXPGML-QFIPXVFZSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCc2n(C[C@@H](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCc2c(c(nn2C[C@H](CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1 |
