BioLiP

PDB

BioLiP

PDB CCD ID:

73L

Number of entries in BioLiP:

Chemical formula:

C23 H28 N6 O4 S2

InChI:

InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3

InChIKey:

IXVFSHGQJPQPKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
OpenEye OEToolkits 2.0.5	Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O

Name:

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

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).