BioLiP

PDB

BioLiP

PDB CCD ID:

A1CI6

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O4

InChI:

InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

InChIKey:

QQLKULDARVNMAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1
ACDLabs 14.52	C#Cc1cc(ccc1)Nc1ncnc2cc3OCCOCCOCCOc3cc21
OpenEye OEToolkits 3.1.0.0	C#Cc1cccc(c1)Nc2c3cc4c(cc3ncn2)OCCOCCOCCO4

Name:

Icotinib;
N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine

ChEMBL:

CHEMBL2087361

DrugBank:

DB11737

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).