BioLiP

PDB

BioLiP

PDB CCD ID:

70J

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O4 S

InChI:

InChI=1S/C20H23N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3

InChIKey:

WQSNZLBPHUSAAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O
CACTVS 3.385	CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4

Name:

3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)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).