BioLiP

PDB

BioLiP

PDB CCD ID:

A1CCX

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O2 S

InChI:

InChI=1S/C20H19N3O2S/c1-25-17-8-6-16(7-9-17)21-20-22-18(13-26-20)19(24)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3,(H,21,22)

InChIKey:

NTXBDULODNTCKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1)Nc2nc(cs2)C(=O)N3CCc4ccccc4C3
ACDLabs 14.52	COc1ccc(Nc2nc(cs2)C(=O)N2Cc3ccccc3CC2)cc1
CACTVS 3.385	COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc4C3)cc1

Name:

(3,4-dihydroisoquinolin-2(1H)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

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).