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

K0E

概要
表記:~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
組成式:C23 H19 F3 N8 O
電荷:0
化学式量:480.445 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~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine

化合物記述子(線形表記)

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)
InChIKeyInChI1.03CEBMEQPREMCWOL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
SMILESCACTVS3.385Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon