BioLiP

PDB

BioLiP

PDB CCD ID:

E7J

Number of entries in BioLiP:

Chemical formula:

C12 H14 O5

InChI:

InChI=1S/C12H14O5/c13-7-1-2-8-17-12(16)10-5-3-9(4-6-10)11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)

InChIKey:

QOBMQTZOKFYGNH-UHFFFAOYSA-N

SMILES:

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

Name:

4-(4-oxidanylbutoxycarbonyl)benzoic acid

ZINC:

ZINC000082104103

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).