SIMP
General
Type : Organophosphate, Surrogate OP, Nerve Agent G-series, Derivative of Soman
Chemical_Nomenclature : 1-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]oxy-4-nitrobenzene
Canonical SMILES : CC(C(C)(C)C)OP(=O)(C)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI : InChI=1S\/C13H20NO5P\/c1-10(13(2,3)4)18-20(5,17)19-12-8-6-11(7-9-12)14(15)16\/h6-10H,1-5H3
InChIKey : XKNTVOVPSKTUGF-UHFFFAOYSA-N
Other name(s) : DTXSID90823164 || 3,3-Dimethylbutan-2-yl 4-nitrophenyl methylphosphonate
MW : 301.27
Formula : C13H20NO5P
CAS_number : 7284-57-3
PubChem : 71402172
UniChem : XKNTVOVPSKTUGF-UHFFFAOYSA-N
Target
Families : SIMP ligand of proteins in family
ACHE
Protein :
human-ACHE
References (4)
| Title : Conformational Constraint For Prevention of Aging of Organophosphate-Inhibited Acetylcholinesterase - Katz_2025_Chembiochem__e202500186 |
| Author(s) : Katz FS , Trakht I , Pecic S , Rinderspacher A , Schneider L , Landry DW , Stojanovic MN |
| Ref : Chembiochem , :e202500186 , 2025 |
| Abstract : |
| PubMedSearch : Katz_2025_Chembiochem__e202500186 |
| PubMedID: 40211098 |
| Title : Discovery of New Classes of Compounds that Reactivate Acetylcholinesterase Inhibited by Organophosphates - Katz_2015_Chembiochem_16_2205 |
| Author(s) : Katz FS , Pecic S , Tran TH , Trakht I , Schneider L , Zhu Z , Ton-That L , Luzac M , Zlatanic V , Damera S , MacDonald J , Landry DW , Tong L , Stojanovic MN |
| Ref : Chembiochem , 16 :2205 , 2015 |
| Abstract : |
| PubMedSearch : Katz_2015_Chembiochem_16_2205 |
| PubMedID: 26350723 |
| Gene_locus related to this paper: mouse-ACHE |
| Title : Organophosphate nerve agent toxicity in Hydra attenuata - Lum_2003_Chem.Res.Toxicol_16_953 |
| Author(s) : Lum KT , Huebner HJ , Li Y , Phillips TD , Raushel FM |
| Ref : Chemical Research in Toxicology , 16 :953 , 2003 |
| Abstract : |
| PubMedSearch : Lum_2003_Chem.Res.Toxicol_16_953 |
| PubMedID: 12924922 |
| Title : Stereoselective detoxification of chiral sarin and soman analogues by phosphotriesterase - Li_2001_Bioorg.Med.Chem_9_2083 |
| Author(s) : Li WS , Lum KT , Chen-Goodspeed M , Sogorb MA , Raushel FM |
| Ref : Bioorganic & Medicinal Chemistry , 9 :2083 , 2001 |
| Abstract : |
| PubMedSearch : Li_2001_Bioorg.Med.Chem_9_2083 |
| PubMedID: 11504644 |