BioLiP

PDB

BioLiP

PDB CCD ID:

RW6

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O3 S

InChI:

InChI=1S/C18H19N3O3S/c1-23-14-7-12-13(8-15(14)24-2)19-17(20-18(12)22)10-21-5-3-16-11(9-21)4-6-25-16/h4,6-8H,3,5,9-10H2,1-2H3,(H,19,20,22)

InChIKey:

OKUZLQSVACVDFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2N=C(CN3CCc4sccc4C3)NC(=O)c2cc1OC
OpenEye OEToolkits 3.1.0.0	COc1cc2c(cc1OC)N=C(NC2=O)CN3CCc4c(ccs4)C3

Name:

2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylmethyl)-6,7-dimethoxy-3~{H}-quinazolin-4-one

ZINC:

ZINC000022277662

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).