Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

7ET

概要
表記:3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
組成式:C31 H32 F N O6 S
電荷:0
化学式量:565.652 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits2.0.6(3-fluorophenyl) (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5OC4CC5S(=O)(Oc6cc(ccc6)F)=O
InChIInChI1.03InChI=1S/C31H32FNO6S/c32-23-5-4-6-26(19-23)39-40(35,36)28-20-27-29(21-7-11-24(34)12-8-21)30(31(28)38-27)22-9-13-25(14-10-22)37-18-17-33-15-2-1-3-16-33/h4-14,19,27-28,31,34H,1-3,15-18,20H2/t27-,28+,31+/m0/s1
InChIKeyInChI1.03CDPBUZINJDWTIR-WTNLLYQRSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
SMILESCACTVS3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O

223166

件を2024-07-31に公開中

PDB statisticsPDBj update infoContact PDBjnumon