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概要配置情報関連するPDBエントリー

GYB

概要
表記:(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
組成式:C19 H19 Br N4 O3
電荷:0
化学式量:431.283 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(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
OpenEye OEToolkits2.0.6(8~{R})-5-(4-azanyl-3-bromanyl-phenyl)-~{N},8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-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
SMILESACDLabs12.01CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc(Br)c(cc4)N)C)=O
InChIInChI1.03InChI=1S/C19H19BrN4O3/c1-10-5-12-7-16-17(27-9-26-16)8-13(12)18(23-24(10)19(25)22-2)11-3-4-15(21)14(20)6-11/h3-4,6-8,10H,5,9,21H2,1-2H3,(H,22,25)/t10-/m1/s1
InChIKeyInChI1.03OZUDBWJNUXUTGY-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[C@H]1C
SMILESCACTVS3.385CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[CH]1C
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
SMILESOpenEye OEToolkits2.0.6CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3

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件を2024-07-17に公開中

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