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概要配置情報関連するPDBエントリー

9EA

概要
表記:7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
組成式:C46 H46 N6 O5
電荷:0
化学式量:762.895 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.017-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
OpenEye OEToolkits2.0.67-[3-[[4-(4-ethanoylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c2cc(c1ccccc1c2)OCCCc7c6cccc(c3c(n(C)nc3COc4ccc(cc4)N5CCN(C(C)=O)CC5)C)c6n(c7C(O)=O)Cc8cnccc8
InChIInChI1.03InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
InChIKeyInChI1.03VKKQBUSCPZGZBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccnc8)c45)C(O)=O
SMILESCACTVS3.385Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccnc8)c45)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(nn1C)COc2ccc(cc2)N3CCN(CC3)C(=O)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)Cc8cccnc8
SMILESOpenEye OEToolkits2.0.6Cc1c(c(nn1C)COc2ccc(cc2)N3CCN(CC3)C(=O)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)Cc8cccnc8

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件を2024-09-11に公開中

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