BioLiP

PDB

BioLiP

PDB CCD ID:

XEE

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl2 N7 O2

InChI:

InChI=1S/C24H23Cl2N7O2/c1-16(34)30-6-8-31(9-7-30)19-3-5-23-20(11-19)24(35)32(15-27-23)13-18-14-33(29-28-18)12-17-2-4-21(25)22(26)10-17/h2-5,10-11,14-15H,6-9,12-13H2,1H3

InChIKey:

OHJWVEMROBPGAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)Cc4cn(nn4)Cc5ccc(c(c5)Cl)Cl
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(Cl)c(Cl)c5)nn4)C(=O)c3c2
ACDLabs 12.01	CC(=O)N1CCN(CC1)c1ccc2N=CN(Cc3cn(Cc4cc(Cl)c(Cl)cc4)nn3)C(=O)c2c1

Name:

6-(4-acetylpiperazin-1-yl)-3-({1-[(3,4-dichlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)quinazolin-4(3H)-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).