BioLiP

PDB

BioLiP

PDB CCD ID:

EMX

Number of entries in BioLiP:

Chemical formula:

C20 H18 O8

InChI:

InChI=1S/C20H18O8/c21-17(22)13-3-7-15(8-4-13)19(25)27-11-1-2-12-28-20(26)16-9-5-14(6-10-16)18(23)24/h3-10H,1-2,11-12H2,(H,21,22)(H,23,24)

InChIKey:

TWAOZCYZGVMOKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O

Name:

4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid;
4,4'-((Butane-1,4-diylbis(oxy))bis(carbonyl))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).