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概要配置情報関連するPDBエントリー

CN4

概要
表記:N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
組成式:C30 H32 F3 N3 O3 S
電荷:0
化学式量:571.654 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
OpenEye OEToolkits2.0.6~{N}-[2-[2-[(6~{R},9~{S})-2,2-bis(oxidanylidene)-2$l^{6}-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoranyl-phenyl]-3,3-bis(4-fluorophenyl)propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C1C(N2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
InChIInChI1.03InChI=1S/C30H32F3N3O3S/c31-22-10-6-20(7-11-22)27(21-8-12-23(32)13-9-21)17-30(37)35-29-5-1-4-28(33)26(29)15-14-25-18-34-24-3-2-16-40(38,39)36(25)19-24/h1,4-13,24-25,27,34H,2-3,14-19H2,(H,35,37)/t24-,25+/m1/s1
InChIKeyInChI1.03AXPVBKYLWIKBKW-RPBOFIJWSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](=O)(=O)[N@]3C4)c5ccc(F)cc5
SMILESCACTVS3.385Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CN[CH]4CCC[S](=O)(=O)[N]3C4)c5ccc(F)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(c(c1)F)CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(c(c1)F)CCC2CNC3CCCS(=O)(=O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F

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件を2024-07-10に公開中

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