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

BD0

概要
表記:[(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone
別名:1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
組成式:C22 H23 Cl F2 N2 O3
電荷:0
化学式量:436.879 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7[(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C22H23ClF2N2O3/c23-17-10-16(19(28)11-20(17)29)21(30)27-8-1-2-18(27)15-5-3-14(4-6-15)12-26-9-7-22(24,25)13-26/h3-6,10-11,18,28-29H,1-2,7-9,12-13H2/t18-/m1/s1
InChIKeyInChI1.06MKPBMJPMGDZEOP-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385Oc1cc(O)c(cc1Cl)C(=O)N2CCC[C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3
SMILESCACTVS3.385Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH]2c3ccc(CN4CCC(F)(F)C4)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(cc4O)O)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc(c(cc4O)O)Cl

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon