BioLiP

PDB

BioLiP

PDB CCD ID:

6WJ

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O4 S2

InChI:

InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3

InChIKey:

VHRYOZHNFLYWFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(=O)(=O)NC5(CC5)C
CACTVS 3.385	Cc1sc(CN2C(=O)N(CC3CC3)c4ccc(cc4C2=O)[S](=O)(=O)NC5(C)CC5)cn1

Name:

1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

ChEMBL:

CHEMBL4290954

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).