BioLiP

PDB

BioLiP

PDB CCD ID:

CHV

Number of entries in BioLiP:

Chemical formula:

C15 H9 Cl O5

InChI:

InChI=1S/C15H9ClO5/c16-9-2-4-12(11(18)6-9)20-14-5-8-1-3-10(17)7-13(8)21-15(14)19/h1-7,17-18H

InChIKey:

UBCXCRQXPSAIBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1
OpenEye OEToolkits 1.7.6	c1cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)Cl
ACDLabs 12.01	Clc3ccc(OC1=Cc2c(OC1=O)cc(O)cc2)c(O)c3

Name:

3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one

ChEMBL:

CHEMBL2426552

ZINC:

ZINC000038943037

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).