BioLiP

PDB

BioLiP

PDB CCD ID:

QEW

Number of entries in BioLiP:

Chemical formula:

C20 H16 N4 O3 S

InChI:

InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)

InChIKey:

BTOGRSOLMDUWDV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
OpenEye OEToolkits 3.1.0.0	COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(=O)NCC=O

Name:

1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

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).