BioLiP

PDB

BioLiP

PDB CCD ID:

QC0

Number of entries in BioLiP:

Chemical formula:

C25 H25 N5 O3

InChI:

InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)

InChIKey:

NJOPZZLYRDEEQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccoc5
CACTVS 3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C
ACDLabs 12.01	O=C(Nc4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)c5ccoc5

Name:

N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE

ChEMBL:

CHEMBL2031238

ZINC:

ZINC000084653653

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).