BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEA

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl F N5 O3

InChI:

InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

InChIKey:

OMZCMEYTWSXEPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C=CC(=O)Nc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(c(c4)Cl)F
CACTVS 3.385	Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
ACDLabs 14.52	Fc1ccc(cc1Cl)Nc1ncnc2cc(OCCCN3CCOCC3)c(NC(=O)C=C)cc21

Name:

Canertinib;
N-{4-(3-chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide

ChEMBL:

CHEMBL31965

DrugBank:

DB05424

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).