BioLiP

PDB

BioLiP

PDB CCD ID:

A1JIF

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N4 O

InChI:

InChI=1S/C18H15FN4O/c1-2-11-3-5-12(6-4-11)10-23-17-16(21-22-23)14-8-7-13(19)9-15(14)18(24)20-17/h3-9H,2,10H2,1H3,(H,20,24)

InChIKey:

PVXPOUFJSHCZMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc(Cn2nnc3c2NC(=O)c4cc(F)ccc34)cc1
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)Cn2c3c(nn2)-c4ccc(cc4C(=O)N3)F

Name:

3-[(4-ethylphenyl)methyl]-7-fluoranyl-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).