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概要配置情報関連するPDBエントリー

LG2

概要
表記:6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
組成式:C24 H29 N O2
電荷:0
化学式量:363.493 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
OpenEye OEToolkits1.5.06-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-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
SMILESACDLabs10.04O=C(O)c1cnc(cc1)C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4
SMILES_CANONICALCACTVS3.341Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C
SMILESCACTVS3.341Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C
SMILESOpenEye OEToolkits1.5.0Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C
InChIInChI1.03InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
InChIKeyInChI1.03SLXTWXQUEZSSTJ-UHFFFAOYSA-N

223532

件を2024-08-07に公開中

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