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概要配置情報関連するPDBエントリー

66F

概要
表記:N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
組成式:C17 H17 F2 N5 O3 S
電荷:0
化学式量:409.41 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-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits2.0.4~{N}-[3-[(5~{R})-3-azanyl-2,5-dimethyl-1,1-bis(oxidanylidene)-6~{H}-1,2,4-thiadiazin-5-yl]-4-fluoranyl-phenyl]-5-fluoranyl-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
SMILESACDLabs12.01c2(cc(NC(c1ncc(cc1)F)=O)ccc2F)C3(CS(=O)(N(C)C(N)=N3)=O)C
InChIInChI1.03InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
InChIKeyInChI1.03YHYKUSGACIYRML-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385CN1C(=N[C@@](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
SMILESCACTVS3.385CN1C(=N[C](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F
SMILESOpenEye OEToolkits2.0.4CC1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F

218853

件を2024-04-24に公開中

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