BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBO

Number of entries in BioLiP:

Chemical formula:

C17 H14 N O

InChI:

InChI=1S/C17H14NO/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18/h1-12H,13H2/q+1

InChIKey:

LIAJGECMVWAMNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)C[n+]2ccc3ccccc3c2
CACTVS 3.385	O=C(C[n+]1ccc2ccccc2c1)c3ccccc3

Name:

2-isoquinolin-2-ium-2-yl-1-phenyl-ethanone;
SR-01000389062

ChEMBL:

CHEMBL1625003

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).