BioLiP

PDB

BioLiP

PDB CCD ID:

XFT

Number of entries in BioLiP:

Chemical formula:

C27 H30 Cl2 N6 O3

InChI:

InChI=1S/C27H30Cl2N6O3/c28-22-7-5-18(13-23(22)29)15-30-25(36)16-35-17-31-24-8-6-20(14-21(24)26(35)37)33-9-11-34(12-10-33)27(38)32-19-3-1-2-4-19/h5-8,13-14,17,19H,1-4,9-12,15-16H2,(H,30,36)(H,32,38)

InChIKey:

UWCUJOFCPOGYGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)NC5CCCC5)cc1Cl
ACDLabs 12.01	O=C(NC1CCCC1)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)NC5CCCC5)Cl)Cl

Name:

N-cyclopentyl-4-[3-(2-{[(3,4-dichlorophenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-6-yl]piperazine-1-carboxamide

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).