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- ChemComp-TGI: Tiagabine -

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Basic information

EntryDatabase: PDB chemical components / ID: TGI
NameName: Tiagabine
Synonyms: (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid; Gabitril
Commentmedication*YM

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Chemical information

Composition
Formula: C20H25NO2S2 / Number of atoms: 50 / Formula weight: 375.548 / Formal charge: 0
Others

7sk2

Type: non-polymer / PDB classification: HETAD / Three letter code: TGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SK2
History
Create componentOct 20, 2021
Initial releaseJun 8, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Cc1ccsc1C(=C\CCN1CCCC(C1)C(=O)O)\c1sccc1C
CACTVS 3.385Cc1ccsc1C(=CCCN2CCC[CH](C2)C(O)=O)c3sccc3C
OpenEye OEToolkits 2.0.7Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C
OpenEye OEToolkits 2.0.7Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3c(ccs3)C

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InChI

InChI 1.03InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1

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InChIKey

InChI 1.03PBJUNZJWGZTSKL-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{R})-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

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PDB entries

Showing all 3 items

PDB-7sk2:
Human wildtype GABA reuptake transporter 1 in complex with tiagabine, inward-open conformation

PDB-7y7z:
Cryo-EM structure of human GABA transporter GAT1 bound with tiagabine in NaCl solution in an inward-open state at 3.2 angstrom

PDB-8wm3:
Cryo-EM structure of ACE2-SIT1 complex with tiagabine

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