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概要配置情報関連するPDBエントリー

Z34

概要
表記:N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFLUORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDIN-4-YL]-N-METHYLGLYCINE
組成式:C25 H24 F2 N6 O5
電荷:0
化学式量:526.492 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-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl}-N-methylglycine
OpenEye OEToolkits1.5.02-[[2-(5-carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridin-4-yl]-methyl-amino]ethanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(O)CN(c2c(F)c(nc(Oc1cc(C(=[N@H])N)ccc1O)c2F)Oc4cc(C3=NCCN3C)ccc4)C
SMILES_CANONICALCACTVS3.341CN1CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(N)=N)c(F)c(N(C)CC(O)=O)c3F)c2
SMILESCACTVS3.341CN1CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(N)=N)c(F)c(N(C)CC(O)=O)c3F)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(\c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)/N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)N
InChIInChI1.03InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
InChIKeyInChI1.03NPNSVNGQJGRSNR-UHFFFAOYSA-N

226262

件を2024-10-16に公開中

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