BioLiP

PDB

BioLiP

PDB CCD ID:

TGI

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C
CACTVS 3.385	Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C
ACDLabs 12.01	Cc1ccsc1C(=C\CCN1CCCC(C1)C(=O)O)\c1sccc1C
CACTVS 3.385	Cc1ccsc1C(=CCCN2CCC[CH](C2)C(O)=O)c3sccc3C
OpenEye OEToolkits 2.0.7	Cc1ccsc1C(=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, Lydia 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).