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概要配置情報関連するPDBエントリー

A0S

概要
表記:(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
組成式:C21 H16 Br F N2 O3
電荷:0
化学式量:443.266 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
OpenEye OEToolkits2.0.6(5~{R})-4-(5-bromanylfuran-2-yl)carbonyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1~{H}-1,4-benzodiazepin-2-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
InChIInChI1.03InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyInChI1.03IPHKQIFYQWJQAB-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc2NC(=O)CN([C@H](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
SMILESCACTVS3.385Cc1ccc2NC(=O)CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
SMILESOpenEye OEToolkits2.0.6Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F

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件を2024-07-17に公開中

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