G7D
概要
| 表記: | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid |
| 組成式: | C19 H19 N7 O7 |
| 電荷: | 0 |
| 化学式量: | 457.397 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 | N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methylamino]-2-oxidanyl-phenyl]carbonylamino]pentanedioic 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 | C2(c3nc(CNc1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3N=C(N)N2)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H19N7O7/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-8-1-2-10(12(27)5-8)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21,27H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | WEDDXRUKABMRIT-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)NC(CCC(=O)O)C(=O)O |
