BLV
概要
| 表記: | BILIVERDIN IX GAMMA CHROMOPHORE |
| 組成式: | C33 H34 N4 O6 |
| 電荷: | 0 |
| 化学式量: | 582.646 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACD-LABS | 4.04 | 3-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[5-[[5-[(Z)-[5-[[4-(2-carboxyethyl)-3-methyl-5-oxo-pyrrol-2-yl]methylidene]-4-ethenyl-3-methyl-pyrrol-2-ylidene]methyl]-4-ethenyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxo-pyrrol-3-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_CANONICAL | CACTVS | 3.341 | CC1=C(CCC(O)=O)C(=O)N\C1=C/c2[nH]c(\C=C3/N/C(=C\C4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C |
| SMILES | CACTVS | 3.341 | CC1=C(CCC(O)=O)C(=O)NC1=Cc2[nH]c(C=C3NC(=CC4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C)\C=C/3\C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C=C)C)C=C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C=C)C)C=C |
| InChI | InChI | 1.03 | InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15- |
| InChIKey | InChI | 1.03 | ISQGGWQAVOHBFX-BGSBWKAWSA-N |
