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概要配置情報関連するPDBエントリー

OB9

概要
表記:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C26 H22 F3 N O5 S
電荷:0
化学式量:517.517 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits1.9.2(1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-N-phenyl-N-[2,2,2-tris(fluoranyl)ethyl]-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonamide

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(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)S(N(CC(F)(F)F)c5ccccc5)(=O)=O
InChIInChI1.03InChI=1S/C26H22F3NO5S/c27-26(28,29)15-30(18-4-2-1-3-5-18)36(33,34)22-14-21-23(16-6-10-19(31)11-7-16)24(25(22)35-21)17-8-12-20(32)13-9-17/h1-13,21-22,25,31-32H,14-15H2/t21-,22+,25+/m0/s1
InChIKeyInChI1.03IKDGMHLBCBZLCS-SGIRGMQISA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(O)cc5
SMILESCACTVS3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

223532

件を2024-08-07に公開中

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