BioLiP

PDB

BioLiP

PDB CCD ID:

32W

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5 O2

InChI:

InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)

InChIKey:

NXVFABZXYFFUBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
OpenEye OEToolkits 1.9.2	COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
ACDLabs 12.01	O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4

Name:

N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide

ChEMBL:

CHEMBL2335864

ZINC:

ZINC000095591533

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).