BioLiP

PDB

BioLiP

PDB CCD ID:

C17

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl O4

InChI:

InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2

InChIKey:

ZOCADHRNWNJARU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3
CACTVS 3.341	Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O

Name:

7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE

ChEMBL:

CHEMBL239508

DrugBank:

DB07512

ZINC:

ZINC000014970152

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).