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概要配置情報関連するPDBエントリー

AS6

概要
表記:{4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL
組成式:C26 H33 N5 O4 S
電荷:0
化学式量:511.636 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.04{4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol
OpenEye OEToolkits1.6.1[4-methyl-3-[[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]-propan-2-yl-amino]phenyl]methanol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(c3cc(cc(Nc2nc(N(c1cc(ccc1C)CO)C(C)C)ccn2)c3)N4CCOCC4)C
SMILES_CANONICALCACTVS3.352CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
SMILESCACTVS3.352CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
SMILES_CANONICALOpenEye OEToolkits1.6.1Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)C(C)C)CO
SMILESOpenEye OEToolkits1.6.1Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)C(C)C)CO
InChIInChI1.03InChI=1S/C26H33N5O4S/c1-18(2)31(24-13-20(17-32)6-5-19(24)3)25-7-8-27-26(29-25)28-21-14-22(30-9-11-35-12-10-30)16-23(15-21)36(4,33)34/h5-8,13-16,18,32H,9-12,17H2,1-4H3,(H,27,28,29)
InChIKeyInChI1.03AAXNCGQOXAXDOW-UHFFFAOYSA-N

225946

件を2024-10-09に公開中

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