BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2V

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O4

InChI:

InChI=1S/C23H25N3O4/c1-5-17-12-18(7-6-16(17)2)26-23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11H2,2-4H3,(H,24,25,26)

InChIKey:

PENVNSXCNXIPIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C#C)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC
CACTVS 3.385	COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2cc1OCCOC
ACDLabs 12.01	C#Cc1cc(ccc1C)Nc1ncnc2cc(OCCOC)c(cc21)OCCOC

Name:

4-methyl Erlotinib;
N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

ChEMBL:

CHEMBL5965928

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).