FBD
概要
| 表記: | N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid |
| 別名: | (S)-2-(3-((R)-1-carboxy-2-(4-fluorobenzylthio)ethyl)ureido)pentanedioic acid |
| 組成式: | C16 H19 F N2 O7 S |
| 電荷: | 0 |
| 化学式量: | 402.395 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 | N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2R)-3-[(4-fluorophenyl)methylsulfanyl]-1-hydroxy-1-oxo-propan-2-yl]carbamoylamino]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 | 10.04 | Fc1ccc(cc1)CSCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CC[CH](NC(=O)N[CH](CSCc1ccc(F)cc1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CSC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CSCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F |
| InChI | InChI | 1.03 | InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | IDTMSHGCAZPVLC-RYUDHWBXSA-N |
