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概要配置情報関連するPDBエントリー

7H3

概要
表記:N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
組成式:C18 H16 Br F N4 O2 S
電荷:0
化学式量:451.313 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-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
OpenEye OEToolkits2.0.6~{N}-[3-[(4~{a}~{R},7~{a}~{R})-2-azanyl-4,4~{a},5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7~{a}-yl]-4-fluoranyl-phenyl]-5-bromanyl-pyridine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(Br)ccc(C(Nc3ccc(c(C12C(CSC(N)=N1)CCO2)c3)F)=O)nc4
InChIInChI1.03InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
InChIKeyInChI1.03DACRJCISVSMZQT-XTZNXHDOSA-N
SMILES_CANONICALCACTVS3.385NC1=N[C@]2(OCC[C@H]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F
SMILESCACTVS3.385NC1=N[C]2(OCC[CH]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1NC(=O)c2ccc(cn2)Br)[C@@]34[C@@H](CCO3)CSC(=N4)N)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1NC(=O)c2ccc(cn2)Br)C34C(CCO3)CSC(=N4)N)F

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件を2024-07-17に公開中

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