Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

RQ3

概要
表記:2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID
組成式:C20 H23 N O4
電荷:0
化学式量:341.401 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid
OpenEye OEToolkits1.5.02-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxo-ethyl]phenoxy]-2-methyl-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
SMILESACDLabs10.04O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C
SMILES_CANONICALCACTVS3.341Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
SMILESCACTVS3.341Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C
SMILESOpenEye OEToolkits1.5.0Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C
InChIInChI1.03InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyInChI1.03BNFRJXLZYUTIII-UHFFFAOYSA-N

221051

件を2024-06-12に公開中

PDB statisticsPDBj update infoContact PDBjnumon