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概要配置情報関連するPDBエントリー

A1AHW

概要
表記:(1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C27 H27 N O7 S
電荷:0
化学式量:509.571 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)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits2.0.7(1~{S},2~{R},4~{S})-~{N}-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-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
SMILESACDLabs12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CCO)c1ccc(OC)cc1
InChIInChI1.06InChI=1S/C27H27NO7S/c1-34-22-12-6-19(7-13-22)28(14-15-29)36(32,33)24-16-23-25(17-2-8-20(30)9-3-17)26(27(24)35-23)18-4-10-21(31)11-5-18/h2-13,23-24,27,29-31H,14-16H2,1H3/t23-,24+,27+/m0/s1
InChIKeyInChI1.06AMFVUJIAKGOGTL-CLCZQPDDSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)N(CCO)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILESCACTVS3.385COc1ccc(cc1)N(CCO)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)N(CCO)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)N(CCO)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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件を2024-07-24に公開中

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