BioLiP

PDB

BioLiP

PDB CCD ID:

A1LU6

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N4 O

InChI:

InChI=1S/C19H15ClN4O/c20-15-3-1-2-12(8-15)10-24-11-14(5-7-18(24)25)13-4-6-16-17(9-13)22-23-19(16)21/h1-9,11H,10H2,(H3,21,22,23)

InChIKey:

YQVUADHJKWJHAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c3ccc4c(c3)[nH]nc4N

Name:

5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one

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).