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概要配置情報関連するPDBエントリー

95Y

概要
表記:N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
組成式:C18 H23 Br N4 O5 S2
電荷:0
化学式量:519.433 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-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
OpenEye OEToolkits2.0.61-(4-bromanyl-6-morpholin-4-yl-pyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c2(nc(NC(=O)NS(c1cc(c(CCOC)s1)C)(=O)=O)cc(c2)Br)N3CCOCC3
InChIInChI1.03InChI=1S/C18H23BrN4O5S2/c1-12-9-17(29-14(12)3-6-27-2)30(25,26)22-18(24)21-15-10-13(19)11-16(20-15)23-4-7-28-8-5-23/h9-11H,3-8H2,1-2H3,(H2,20,21,22,24)
InChIKeyInChI1.03NBRRDKKQCMJFFK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3
SMILESCACTVS3.385COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)Br
SMILESOpenEye OEToolkits2.0.6Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)Br

218853

件を2024-04-24に公開中

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