BioLiP

PDB

BioLiP

PDB CCD ID:

7JK

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O3 S

InChI:

InChI=1S/C19H20N4O3S/c1-11-7-15(19(26)23-5-3-22(2)4-6-23)27-17(11)12-8-13-16(14(24)9-12)20-10-21-18(13)25/h7-10,24H,3-6H2,1-2H3,(H,20,21,25)

InChIKey:

DNJWFDOPNCCIRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
OpenEye OEToolkits 2.0.6	Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C

Name:

6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one;
8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one

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).