JRH
Summary
| Name: | prFMN cofactor and crotonic acid adduct |
| Formula: | C25 H35 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 566.541 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H35N4O9P/c1-11-6-15-19-18(13(11)3)24(4,5)8-14-7-12(2)25(29(14)19)21(26-23(34)27-22(25)33)28(15)9-16(30)20(32)17(31)10-38-39(35,36)37/h6,12,14,16-17,20,30-32H,7-10H2,1-5H3,(H,27,33,34)(H2,35,36,37)/t12-,14-,16+,17-,20+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | FBBFRJDRDBTJFO-VOBMUHBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C@]15[N@]2c34 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH]2CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[N]2c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)C)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)C)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C |
