{"Abbreviation":"","Aliases":["2-((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)acetic acid","(3S,4s)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid","trans-dimethyl gababutin","Cyclopentaneacetic acid, 1-(aminomethyl)-3,4-dimethyl-, (3S,4S)-","Atagabalina","Atagabaline","((3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl)acetic acid","[(3S,4S)-1-(Aminomethyl)-3,4-dimethylcyclopentyl]acetic acid","DB12032","HY-14856"],"CAS":"223445-75-8","ChEBI":"CHEBI:177397","ChEMBL":"CHEMBL593430","ChemicalClasses":["gabapentinoid"],"Chirality":"absolute","Classes":null,"Dosing Info":[],"DrugClasses":[],"EliminationHalfLife":"","HeavyAtomCount":13,"IUPACName":"2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid","InChI":"InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1","InChIKey":"IUVMAUQEZFTTFB-YUMQZZPRSA-N","MolecularFormula":"C\u003csub\u003e10\u003c/sub\u003eH\u003csub\u003e19\u003c/sub\u003eNO\u003csub\u003e2\u003c/sub\u003e","MolecularWeight":"185.26 g/mol","Opticalactivity":"UNSPECIFIED","PD":"PD 0200390","PrevSalts":[],"PubChemId":9794485,"Record Description":["Atagabalin is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.","Atagabalin has been used in trials studying the treatment of Insomnia, Primary Insomnia, and Nonrestorative Sleep.","ATAGABALIN is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.","Atagabalin is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid."],"References":[{"Name":"Wikipedia","Urls":[{"Link":"https://en.wikipedia.org/wiki/Atagabalin","Name":"Atagabalin","Sub":false}]},{"Name":"Wikidata","Urls":[{"Link":"https://www.wikidata.org/wiki/Q4812635","Name":"Atagabalin","Sub":false}]},{"Name":"DrugBank","Urls":[{"Link":"https://go.drugbank.com/drugs/DB12032","Name":"Atagabalin","Sub":false}]},{"Name":"PubChem","Urls":[{"Link":"https://pubchem.ncbi.nlm.nih.gov/compound/9794485","Name":"Atagabalin","Sub":false}]},{"Name":"ChEMBL","Urls":[{"Link":"https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL593430","Name":"Atagabalin","Sub":false}]},{"Name":"ChEBI","Urls":[{"Link":"https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:177397","Name":"Atagabalin","Sub":false}]},{"Name":"Probes \u0026 Drugs","Urls":[{"Link":"https://www.probes-drugs.org/compound/PD 0200390","Name":"Atagabalin","Sub":false}]},{"Name":"Common Chemistry","Urls":[{"Link":"https://commonchemistry.cas.org/detail?cas_rn=223445-75-8","Name":"Atagabalin","Sub":false}]},{"Name":"KEGG","Urls":[{"Link":"https://www.kegg.jp/entry/D09581","Name":"Atagabalin","Sub":false}]},{"Name":"UNII","Urls":[{"Link":"https://gsrs.ncats.nih.gov/ginas/app/ui/substances/JT7957Q2FB","Name":"Atagabalin","Sub":false}]},{"Name":"EPA DSSTox","Urls":[{"Link":"https://comptox.epa.gov/dashboard/chemical/details/DTXSID80944993","Name":"Atagabalin","Sub":false}]}],"SMILES":"C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN","Scheduling":[],"StoreUNII":["JT7957Q2FB"],"StructureBase64":"<svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" height="47.253mm" version="1.2" viewBox="0 0 73.758 47.253" width="73.758mm">
      
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