OG4
概要
表記: | 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid |
組成式: | C23 H21 N5 O4 |
電荷: | 0 |
化学式量: | 431.444 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid |
OpenEye OEToolkits | 2.0.7 | 3-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]propanoic 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 |
SMILES | ACDLabs | 12.01 | c14c(C(=O)NC(=N1)N)c(Cc2ccc(cc2)C(Nc3ccccc3CCC(O)=O)=O)cn4 |
InChI | InChI | 1.03 | InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32) |
InChIKey | InChI | 1.03 | PABYCMRDFQGQKT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N |