BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9Y

Number of entries in BioLiP:

Chemical formula:

C18 H12 O4 S

InChI:

InChI=1S/C18H12O4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H,19,20)(H,21,22)

InChIKey:

XUZWFMDZGVUJPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2ccc(s2)c3ccc(cc3)C(=O)O)C(=O)O
ACDLabs 14.52	O=C(O)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(cc1)c2sc(cc2)c3ccc(cc3)C(O)=O

Name:

4,4'-(thiophene-2,5-diyl)dibenzoic acid

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).