FCK
概要
表記: | 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid |
組成式: | C16 H18 N4 O5 |
電荷: | 0 |
化学式量: | 346.338 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid |
OpenEye OEToolkits | 1.5.0 | 3-[[3-[(2,6-dioxo-3H-pyrimidin-4-yl)methylideneamino]oxypropylamino]methyl]benzoic 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 | 10.04 | O=C2NC(\C=N\OCCCNCc1cc(C(=O)O)ccc1)=CC(=O)N2 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1cccc(CNCCCO/N=C/C2=CC(=O)NC(=O)N2)c1 |
SMILES | CACTVS | 3.341 | OC(=O)c1cccc(CNCCCON=CC2=CC(=O)NC(=O)N2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2 |
InChI | InChI | 1.03 | InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-18-25-6-2-5-17-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-8,10,17H,2,5-6,9H2,(H,22,23)(H2,19,20,21,24)/b18-10+ |
InChIKey | InChI | 1.03 | CZTGLADCGFOCLD-VCHYOVAHSA-N |