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概要配置情報関連するPDBエントリー

3EQ

概要
表記:[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
組成式:C30 H31 N O5 S2
電荷:0
化学式量:549.701 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[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
OpenEye OEToolkits1.7.02-[4-[butyl-[2-methyl-3-(4-methylsulfanylphenyl)phenyl]sulfamoyl]naphthalen-1-yl]oxyethanoic 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)COc2c1c(cccc1)c(cc2)S(=O)(=O)N(c4cccc(c3ccc(SC)cc3)c4C)CCCC
SMILES_CANONICALCACTVS3.370CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34
SMILESCACTVS3.370CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.7.0CCCC[N@@](c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O
SMILESOpenEye OEToolkits1.7.0CCCCN(c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O
InChIInChI1.03InChI=1S/C30H31NO5S2/c1-4-5-19-31(27-12-8-11-24(21(27)2)22-13-15-23(37-3)16-14-22)38(34,35)29-18-17-28(36-20-30(32)33)25-9-6-7-10-26(25)29/h6-18H,4-5,19-20H2,1-3H3,(H,32,33)
InChIKeyInChI1.03XUMLNRUSPQDSIN-UHFFFAOYSA-N

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件を2024-07-17に公開中

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