IBC
概要
| 表記: | 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE |
| 別名: | 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID |
| 組成式: | C11 H14 N2 O4 |
| 電荷: | 0 |
| 化学式量: | 238.24 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-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)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 | 10.04 | O=C(O)C(N)CC2=CCCCc1onc(O)c12 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CC1=CCCCc2onc(O)c12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1CC=C(c2c(onc2O)C1)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CC=C(c2c(onc2O)C1)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | HJEPOXZLPHUVFE-ZETCQYMHSA-N |
