4MJ
Summary
| Name: | 1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol |
| Synonyms: | phenylpyruvate derived adduct to prenylated FMN cofactor |
| Formula: | C30 H37 N4 O10 P |
| Formal charge: | 0 |
| Formula weight: | 644.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1,8-fg]pteridin-7-yl]-D-ribitol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)(CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)(O)=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H37N4O10P/c1-15-10-18-24-23(16(15)2)30(3,4)12-19(20(35)11-17-8-6-5-7-9-17)34(24)25-27(31-29(40)32-28(25)39)33(18)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,19,21-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,31,32,39,40)/t19-,21-,22+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | ONNNUKUOTDQQGL-YPAYRVMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3 |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C |
