JRN
Summary
| Name: | prFMN cofactor and pentafluorocinnamic acid adduct |
| Formula: | C30 H34 F5 N4 O9 P |
| Formal charge: | 2 |
| Formula weight: | 720.578 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-16-[2-[2,3,4,5,6-pentakis(fluoranyl)phenyl]ethyl]-4,6-diaza-1,8-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,7,9,11,13(17)-pentaen-8-yl]pentyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | FIWWNQSCRCYESI-SZRLCVSRSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2c3c(c1C)C(C)(C)C[C@@H](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(CC([n+]3c4c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C |
