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BioLiP

PDB CCD ID: TGI
Number of entries in BioLiP: 4
Chemical formula: C20 H25 N O2 S2
InChI: InChI=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
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C
CACTVS 3.385Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C
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(=CCCN2CCC[C@H](C2)C(=O)O)c3c(ccs3)C
Name:Tiagabine;
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid;
Gabitril
ChEMBL: CHEMBL1027
DrugBank: DB00906
ZINC: ZINC000003831531
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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