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概要配置情報関連するPDBエントリー

3Q8

概要
表記:3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
組成式:C33 H40 N4 O6
電荷:0
化学式量:588.694 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits1.9.23-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic 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
InChIInChI1.03InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1
InChIKeyInChI1.03YHFJLIYOVARRSS-AYZAYIPBSA-N
SMILES_CANONICALCACTVS3.385CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC/4=NC(=O)[C@@H](C)C/4=C/C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
SMILESCACTVS3.385CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
SMILES_CANONICALOpenEye OEToolkits1.9.2CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC\4=NC(=O)[C@H](/C4=C\C)C)C)CCC(=O)O)CCC(=O)O)C)C
SMILESOpenEye OEToolkits1.9.2CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(C4=CC)C)C)CCC(=O)O)CCC(=O)O)C)C

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件を2024-07-10に公開中

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