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概要配置情報関連するPDBエントリー

RL3

概要
表記:[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
組成式:C18 H18 Br N5 O3
電荷:0
化学式量:432.271 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[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
OpenEye OEToolkits1.7.6[5-(6-bromanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-bis(oxidanyl)phenyl]-(4-methylpiperazin-1-yl)methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c(O)cc4O
InChIInChI1.03InChI=1S/C18H18BrN5O3/c1-22-4-6-23(7-5-22)18(27)13-8-12(14(25)9-15(13)26)17-21-20-16-3-2-11(19)10-24(16)17/h2-3,8-10,25-26H,4-7H2,1H3
InChIKeyInChI1.03MORDYVAZUXQMHB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
SMILESCACTVS3.385CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br

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件を2024-07-17に公開中

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