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概要配置情報関連するPDBエントリー

AZ4

概要
表記:N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
組成式:C19 H23 F4 N7 O5 S
電荷:0
化学式量:537.488 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-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
OpenEye OEToolkits1.7.6N-[(2S)-4-(5-fluoranylpyrimidin-2-yl)-1-[4-[5-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-butan-2-yl]-N-oxidanyl-methanamide

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)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3
InChIInChI1.03InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1
InChIKeyInChI1.03BEMGDWJRAZUSRP-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
SMILESCACTVS3.385ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F

219869

件を2024-05-15に公開中

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