JSH
Summary
| Name: | prFMN cofactor and cinnamic acid adduct |
| Formula: | C30 H37 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 628.61 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/C30H37N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-10,18-19,21-22,25,35-37H,11-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,19+,21+,22-,25+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | WCKFFLZBWSLRDK-BEFVXGCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@]34[C@@H](C[C@@H]5CC(C)(C)c(c1C)c2[N@]45)c6ccccc6 |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC(C)(C)c(c1C)c2[N]45)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)c6ccccc6)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)c6ccccc6)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C |
