BioLiP

PDB

BioLiP

PDB CCD ID:

0V0

Number of entries in BioLiP:

Chemical formula:

C21 H21 N2 O2

InChI:

InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1

InChIKey:

LQPNDHUHBKXZAG-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2
ACDLabs 12.01	O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC
CACTVS 3.385	CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]

Name:

(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium

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).