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

DKK

概要
表記:N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
組成式:C19 H20 F3 N7 O2
電荷:0
化学式量:435.403 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
OpenEye OEToolkits1.5.0N-(2-carbamimidamidooxyethyl)-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2-fluoro-phenyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(c1ncccc1)CNc2ccc(C#N)c(c2F)CC(=O)NCCONC(=[N@H])N
SMILES_CANONICALCACTVS3.341NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
SMILESCACTVS3.341NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N
SMILESOpenEye OEToolkits1.5.0[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N
InChIInChI1.03InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
InChIKeyInChI1.03STHCHQXQLDMISY-UHFFFAOYSA-N

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon