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

0X1

概要
表記:(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
組成式:C24 H22 N5 O7 P
電荷:0
化学式量:523.435 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits1.7.6[6-methyl-5-oxidanyl-4-[[(1-oxidanylidene-7-phenoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=P(O)(O)OCc1cnc(c(O)c1CNC2=Cc5c(N3C(=O)NN=C23)ccc(Oc4ccccc4)c5)C
InChIInChI1.03InChI=1S/C24H22N5O7P/c1-14-22(30)19(16(11-25-14)13-35-37(32,33)34)12-26-20-10-15-9-18(36-17-5-3-2-4-6-17)7-8-21(15)29-23(20)27-28-24(29)31/h2-11,26,30H,12-13H2,1H3,(H,28,31)(H2,32,33,34)
InChIKeyInChI1.03AMDYNPYMOMDDSQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O
SMILESCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NNC4=O)Oc5ccccc5)O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NNC4=O)Oc5ccccc5)O

221716

件を2024-06-26に公開中

PDB statisticsPDBj update infoContact PDBjnumon