BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJU

Number of entries in BioLiP:

Chemical formula:

C16 H12 F N5 O2

InChI:

InChI=1S/C16H12FN5O2/c1-24-10-4-5-19-15-11(12(18)16(23)21-14(10)15)7-2-3-9(17)13-8(7)6-20-22-13/h2-6H,18H2,1H3,(H,20,22)(H,21,23)

InChIKey:

CMDVDQKZWRQICJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccnc2c1NC(=O)C(=C2c3ccc(F)c4n[nH]cc34)N
OpenEye OEToolkits 2.0.7	COc1ccnc2c1NC(=O)C(=C2c3ccc(c4c3c[nH]n4)F)N

Name:

3-azanyl-4-(7-fluoranyl-2H-indazol-4-yl)-8-methoxy-1H-1,5-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).