Y1T
概要
表記: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
組成式: | C28 H24 Cl F6 N7 O4 |
電荷: | 0 |
化学式量: | 671.978 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 | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
OpenEye OEToolkits | 2.0.7 | [2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl (2~{R},3~{S})-2-(carbamimidamidomethyl)-3-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-6-(methylaminomethyl)-2,3-dihydroindole-1-carboxylate |
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 | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc1c(F)c(F)c(F)c(F)c1F)CNC |
InChI | InChI | 1.06 | InChI=1S/C28H24ClF6N7O4/c1-38-8-11-2-4-13-17(6-11)42(28(45)46-10-14-19(31)21(33)23(35)22(34)20(14)32)18(9-39-27(36)37)24(13)41-26(44)25(43)40-12-3-5-15(29)16(30)7-12/h2-7,18,24,38H,8-10H2,1H3,(H,40,43)(H,41,44)(H4,36,37,39)/t18-,24+/m1/s1 |
InChIKey | InChI | 1.06 | ZLEHMUPVIABTKG-KOSHJBKYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(F)c(F)c4F)c2c1 |
SMILES | CACTVS | 3.385 | CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(F)c(F)c4F)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3c(c(c(c(c3F)F)F)F)F)CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCc4c(c(c(c(c4F)F)F)F)F |