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概要配置情報関連するPDBエントリー

U4U

概要
表記:1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
組成式:C23 H22 Cl F N2 O3
電荷:0
化学式量:428.884 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.011-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
OpenEye OEToolkits2.0.71-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-9-ethynyl-7-fluoranyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
InChIInChI1.06InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1
InChIKeyInChI1.06OMTNYVPXTAMVCY-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl
SMILESCACTVS3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#C
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#C

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件を2024-07-17に公開中

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