BioLiP

PDB

BioLiP

PDB CCD ID:

0XV

Number of entries in BioLiP:

Chemical formula:

C18 H16 O3

InChI:

InChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3

InChIKey:

CIXADHNQIHMLIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
OpenEye OEToolkits 1.7.6	Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C
ACDLabs 12.01	O=C(c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C

Name:

(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone

ZINC:

ZINC000081959524

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).