BioLiP

PDB

BioLiP

PDB CCD ID:

O9O

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl N3 O3

InChI:

InChI=1S/C23H18ClN3O3/c1-29-22-7-4-8-23(27-22)30-19-11-17(24)10-18(12-19)26-21(28)9-16-14-25-13-15-5-2-3-6-20(15)16/h2-8,10-14H,9H2,1H3,(H,26,28)

InChIKey:

ZJXCDXGMXIYGBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc4c3cccc4
CACTVS 3.385	COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1
ACDLabs 12.01	COc1cccc(Oc2cc(NC(=O)Cc3cncc4ccccc43)cc(Cl)c2)n1

Name:

N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide

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).