6F78
Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Aldo-keto reductase family 1 member C3 | polymer | 318 | 36305.5 | 2 | UniProt (P42330) Pfam (PF00248) | Homo sapiens (Human) | 17-beta-hydroxysteroid dehydrogenase type 5,17-beta-HSD 5,3-alpha-HSD type II,brain,3-alpha-hydroxysteroid dehydrogenase type 2,3-alpha-HSD type 2,Chlordecone reductase homolog HAKRb,Dihydrodiol dehydrogenase 3,DD3,Dihydrodiol dehydrogenase type I,HA1753,Indanol dehydrogenase,Prostaglandin F synthase,PGFS,Testosterone 17-beta-dehydrogenase 5,Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase |
| 2 | C, F (A, B) | 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one | non-polymer | 362.2 | 2 | Chemie (CVN) | |||
| 3 | D, G (A, B) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 4 | E, H (A, B) | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 743.4 | 2 | Chemie (NAP) | |||
| 5 | I, J (A, B) | water | water | 18.0 | 693 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 72611.1 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 2282.2 | |
| All* | Total formula weight | 74893.3 |
