6GZ
概要
表記: | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid |
組成式: | C27 H28 Br N O3 |
電荷: | 0 |
化学式量: | 494.42 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 | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid |
OpenEye OEToolkits | 2.0.4 | (2~{R})-1-[[3-bromanyl-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl]piperidine-2-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 | Brc2cc(CN1C(C(O)=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)/t25-/m1/s1 |
InChIKey | InChI | 1.03 | QRXBPPWUGITQLE-RUZDIDTESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(COc2ccc(CN3CCCC[C@@H]3C(O)=O)cc2Br)cccc1c4ccccc4 |
SMILES | CACTVS | 3.385 | Cc1c(COc2ccc(CN3CCCC[CH]3C(O)=O)cc2Br)cccc1c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCC[C@@H]4C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCCC4C(=O)O |