BioLiP

PDB

BioLiP

PDB CCD ID:

CHJ

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl O4

InChI:

InChI=1S/C16H11ClO4/c1-9-6-16(19)21-15-8-11(3-4-12(9)15)20-14-5-2-10(17)7-13(14)18/h2-8,18H,1H3

InChIKey:

XXMITAGGDYBPQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc3ccc(Oc2ccc1c(OC(=O)C=C1C)c2)c(O)c3
CACTVS 3.370	CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Oc2c1ccc(c2)Oc3ccc(cc3O)Cl

Name:

7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one

ChEMBL:

CHEMBL2426548

ZINC:

ZINC000021263126

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).