BioLiP

PDB

BioLiP

PDB CCD ID:

VKW

Number of entries in BioLiP:

Chemical formula:

C20 H25 Cl N6 O

InChI:

InChI=1S/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)

InChIKey:

HVYNZDGGVRBTFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2
OpenEye OEToolkits 2.0.7	Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c(cccc4Cl)C(=O)N3

Name:

8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one

ChEMBL:

CHEMBL5193246

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).