BioLiP

PDB

BioLiP

PDB CCD ID:

QAD

Number of entries in BioLiP:

Chemical formula:

C14 H14 O5 S

InChI:

InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)

InChIKey:

APCLRHPWFCQIMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O
CACTVS 3.385	COc1cc2sc(cc2cc1OC)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7	COc1cc2cc(sc2cc1OC)C(=O)CCC(=O)O

Name:

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

ChEMBL:

CHEMBL4434776

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).