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概要配置情報関連するPDBエントリー

IZ7

概要
表記:(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
組成式:C18 H23 N O4
電荷:0
化学式量:317.38 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(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
OpenEye OEToolkits2.0.7(~{E})-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methyl-hex-4-enoic 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
SMILESACDLabs12.01O=C(O)CCC(\C)=C\Cc1c(OC)c(C)c(C)c2onc(C)c12
InChIInChI1.06InChI=1S/C18H23NO4/c1-10(7-9-15(20)21)6-8-14-16-13(4)19-23-18(16)12(3)11(2)17(14)22-5/h6H,7-9H2,1-5H3,(H,20,21)/b10-6+
InChIKeyInChI1.06UXESCOKZPLKWGE-UXBLZVDNSA-N
SMILES_CANONICALCACTVS3.385COc1c(C)c(C)c2onc(C)c2c1C\C=C(C)\CCC(O)=O
SMILESCACTVS3.385COc1c(C)c(C)c2onc(C)c2c1CC=C(C)CCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c(c2c1onc2C)C/C=C(\C)/CCC(=O)O)OC)C
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(c2c1onc2C)CC=C(C)CCC(=O)O)OC)C

227344

件を2024-11-13に公開中

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