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概要配置情報関連するPDBエントリー

I26

概要
表記:(2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID
組成式:C24 H33 F N4 O3
電荷:0
化学式量:444.542 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl}ethanoic acid
OpenEye OEToolkits1.5.0(2R)-2-[(4-carbamimidoylphenyl)amino]-2-[3-(3-dimethylamino-2,2-dimethyl-propoxy)-5-ethyl-2-fluoro-phenyl]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)C(c1cc(cc(OCC(C)(C)CN(C)C)c1F)CC)Nc2ccc(C(=[N@H])N)cc2
SMILES_CANONICALCACTVS3.341CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O
SMILESCACTVS3.341CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)\N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)N
InChIInChI1.03InChI=1S/C24H33FN4O3/c1-6-15-11-18(20(25)19(12-15)32-14-24(2,3)13-29(4)5)21(23(30)31)28-17-9-7-16(8-10-17)22(26)27/h7-12,21,28H,6,13-14H2,1-5H3,(H3,26,27)(H,30,31)/t21-/m1/s1
InChIKeyInChI1.03ZLPZGXNFKLAJEI-OAQYLSRUSA-N

226262

件を2024-10-16に公開中

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