BioLiP

PDB

BioLiP

PDB CCD ID:

YEF

Number of entries in BioLiP:

Chemical formula:

C13 H16 O4

InChI:

InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)

InChIKey:

HUAOQQIUUYXNFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C2(CCOCC2)C(=O)O
ACDLabs 12.01	OC(=O)C1(CCOCC1)c1ccc(OC)cc1
CACTVS 3.385	COc1ccc(cc1)C2(CCOCC2)C(O)=O

Name:

4-(4-methoxyphenyl)oxane-4-carboxylic acid

ZINC:

ZINC000000608899

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).