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概要配置情報関連するPDBエントリー

AWO

概要
表記:N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
組成式:C25 H25 N9 O2 S
電荷:0
化学式量:515.59 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-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
OpenEye OEToolkits2.0.61-(5-ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpyrazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]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
SMILESACDLabs12.01C=5N(C=CN(c4cc(Nc3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)ncn4)C=5)CC
InChIInChI1.03InChI=1S/C25H25N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
InChIKeyInChI1.03UPVPVNFMFOJQIG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
SMILESCACTVS3.385CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
SMILES_CANONICALOpenEye OEToolkits2.0.6CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC
SMILESOpenEye OEToolkits2.0.6CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC

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件を2024-07-24に公開中

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