BioLiP

PDB

BioLiP

PDB CCD ID:

A1E5A

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl F N5 O

InChI:

InChI=1S/C16H11ClFN5O/c1-6-4-10-12(15(17)21-6)11(13(19)16(24)22-10)7-2-3-9(18)14-8(7)5-20-23-14/h2-5H,19H2,1H3,(H,20,23)(H,22,24)

InChIKey:

CUNCXCTTWGBCLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2c(c(n1)Cl)C(=C(C(=O)N2)N)c3ccc(c4c3c[nH]n4)F
CACTVS 3.385	Cc1cc2NC(=O)C(=C(c3ccc(F)c4n[nH]cc34)c2c(Cl)n1)N

Name:

3-azanyl-5-chloranyl-4-(7-fluoranyl-2H-indazol-4-yl)-7-methyl-1H-1,6-naphthyridin-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).