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概要配置情報関連するPDBエントリー

BON

概要
表記:N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
組成式:C12 H19 B N2 O4 S
電荷:0
化学式量:298.166 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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide
OpenEye OEToolkits1.7.04,4,5,5-tetramethyl-2-[4-(sulfamoylamino)phenyl]-1,3,2-dioxaborolane

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)(N)Nc2ccc(B1OC(C)(C)C(O1)(C)C)cc2
SMILES_CANONICALCACTVS3.370CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
SMILESCACTVS3.370CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.0B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N
SMILESOpenEye OEToolkits1.7.0B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N
InChIInChI1.03InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-7-10(8-6-9)15-20(14,16)17/h5-8,15H,1-4H3,(H2,14,16,17)
InChIKeyInChI1.03YQWUJQMJCQBCRA-UHFFFAOYSA-N

226262

件を2024-10-16に公開中

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