BioLiP

PDB

BioLiP

PDB CCD ID:

Y0N

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl2 N5 O4

InChI:

InChI=1S/C23H23Cl2N5O4/c1-14(31)28-6-8-29(9-7-28)16-3-5-20-17(11-16)22(33)30(23(34)27-20)13-21(32)26-12-15-2-4-18(24)19(25)10-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,32)(H,27,34)

InChIKey:

MLEBKOFCEIQPJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C(=O)Nc2cc1
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc3NC(=O)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C(=O)N3)CC(=O)NCc4ccc(c(c4)Cl)Cl

Name:

2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

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).