BioLiP

PDB

BioLiP

PDB CCD ID:

YTJ

Number of entries in BioLiP:

Chemical formula:

C26 H20 Cl N3 O3

InChI:

InChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3

InChIKey:

QRCHFFNDYYKHQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
ACDLabs 12.01	N#Cc1ccccc1C1=CN(c2cnccc2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1
OpenEye OEToolkits 2.0.7	COCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N

Name:

2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile

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).