BioLiP

PDB

BioLiP

PDB CCD ID:

LUI

Number of entries in BioLiP:

Chemical formula:

C22 H25 N3 O3

InChI:

InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)

InChIKey:

GODOFGUHKFCHSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)CN1C(=C(c2cc(ccc2C1=O)OCC(=O)N)c3ccccc3)CN
CACTVS 3.370	CC(C)CN1C(=O)c2ccc(OCC(N)=O)cc2C(=C1CN)c3ccccc3
ACDLabs 12.01	O=C(N)COc3ccc1c(C(=C(N(C1=O)CC(C)C)CN)c2ccccc2)c3

Name:

2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide;
TAK-285

ChEMBL:

CHEMBL1851820

ZINC:

ZINC000034575872

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).