BioLiP

PDB

BioLiP

PDB CCD ID:

XF1

Number of entries in BioLiP:

Chemical formula:

C26 H20 Cl N3 O2

InChI:

InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3

InChIKey:

KFGXONJZGIXSGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
CACTVS 3.385	CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N
ACDLabs 12.01	C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl

Name:

2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile

ChEMBL:

CHEMBL4853536

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).