ILP
概要
| 表記: | N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE |
| 組成式: | C14 H23 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 362.315 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-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alloisoleucine |
| OpenEye OEToolkits | 1.5.0 | (2R,3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-methyl-pentanoic 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(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | GZZDWFDWHXPWJK-QPUJVOFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CC[C@H](C)[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
