7MN
概要
| 表記: | (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium |
| 組成式: | C19 H23 N3 O7 P |
| 電荷: | 1 |
| 化学式量: | 436.376 Da |
| 分子種別: | PEPTIDE LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium |
| OpenEye OEToolkits | 1.7.0 | (E)-[3-[(1S)-2,3-dihydroindol-1-yl]-1-hydroxy-1-oxo-propan-2-ylidene]-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]azanium |
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 | 12.01 | O=P(O)(O)OCC\1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(O)\C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CC1=C(O)C(=C[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=C[NH+]=C(CN2CCc3c2cccc3)C(=O)O)C(=CN1)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+ |
| InChIKey | InChI | 1.03 | MAJPVKFOYDGVKD-LNHPUNTFSA-O |
