EOT
概要
| 表記: | [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO]-ACETIC ACID |
| 組成式: | C20 H28 N4 O9 S |
| 電荷: | 0 |
| 化学式量: | 500.523 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 | 2,2',2'',2'''-{[(2S)-3-(4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)propane-1,2-diyl]dinitrilo}tetraacetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)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 |
| SMILES | ACDLabs | 10.04 | S=C(Nc1ccc(cc1)CC(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)NCCO |
| SMILES_CANONICAL | CACTVS | 3.341 | OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 |
| SMILES | CACTVS | 3.341 | OCCNC(=S)Nc1ccc(C[CH](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO |
| InChI | InChI | 1.03 | InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | PQYGLZAKNWQTCV-HNNXBMFYSA-N |
