BioLiP

PDB

BioLiP

PDB CCD ID:

XWK

Number of entries in BioLiP:

Chemical formula:

C25 H25 Cl N6 O3

InChI:

InChI=1S/C25H25ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-5-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-4-19(13-27)22(26)11-18/h3-6,11-12,16H,7-10,14-15H2,1-2H3

InChIKey:

GLALTMTYDCCMKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C=Nc2cc1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)Cl)C#N
CACTVS 3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(C)=O

Name:

2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide

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).