BioLiP

PDB

BioLiP

PDB CCD ID:

A1JI1

Number of entries in BioLiP:

Chemical formula:

C17 H13 F N4 O2

InChI:

InChI=1S/C17H13FN4O2/c1-24-12-5-2-10(3-6-12)9-22-16-15(20-21-22)13-7-4-11(18)8-14(13)17(23)19-16/h2-8H,9H2,1H3,(H,19,23)

InChIKey:

MEHAKNNFHLEJIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)Cn2c3c(nn2)-c4ccc(cc4C(=O)N3)F
CACTVS 3.385	COc1ccc(Cn2nnc3c2NC(=O)c4cc(F)ccc34)cc1

Name:

7-fluoranyl-3-[(4-methoxyphenyl)methyl]-4~{H}-[1,2,3]triazolo[4,5-c]isoquinolin-5-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).