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概要配置情報関連するPDBエントリー

9VY

概要
表記:2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
組成式:C32 H24 F2 N4 O5 S
電荷:0
化学式量:614.619 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
OpenEye OEToolkits2.0.65-(15-fluoranyl-8-oxa-3,10-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-~{N}-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-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
SMILESACDLabs12.01n4c2c(OCn3c1cccc(c1cc23)F)ccc4c7cc6c(C(NC)=O)c(c5ccc(cc5)F)oc6cc7N(C)S(C)(=O)=O
InChIInChI1.03InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyInChI1.03GOHCXBUFLQKEIO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7
SMILESCACTVS3.385CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7
SMILES_CANONICALOpenEye OEToolkits2.0.6CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(C)S(=O)(=O)C)c4ccc5c(n4)-c6cc7c(n6CO5)cccc7F
SMILESOpenEye OEToolkits2.0.6CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(C)S(=O)(=O)C)c4ccc5c(n4)-c6cc7c(n6CO5)cccc7F

222415

件を2024-07-10に公開中

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