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

7SY

概要
表記:6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
組成式:C29 H30 F N O4
電荷:0
化学式量:475.551 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
OpenEye OEToolkits2.0.66-[2-[[cyclopropyl-[4-(3-fluorophenyl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic 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
SMILESACDLabs12.01c4c(CN(C1CC1)C(c3ccc(c2cc(F)ccc2)cc3)=O)c(ccc4)OCCCCCC(O)=O
InChIInChI1.03InChI=1S/C29H30FNO4/c30-25-9-6-8-23(19-25)21-12-14-22(15-13-21)29(34)31(26-16-17-26)20-24-7-3-4-10-27(24)35-18-5-1-2-11-28(32)33/h3-4,6-10,12-15,19,26H,1-2,5,11,16-18,20H2,(H,32,33)
InChIKeyInChI1.03MNZOAOAVCAPVOP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(F)c4
SMILESCACTVS3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(c4)F)OCCCCCC(=O)O
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(c4)F)OCCCCCC(=O)O

223166

件を2024-07-31に公開中

PDB statisticsPDBj update infoContact PDBjnumon