BioLiP

PDB

BioLiP

PDB CCD ID:

M23

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br N4 O

InChI:

InChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)

InChIKey:

YCEDXTDKSNASDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C
ACDLabs 12.01	Brc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3
OpenEye OEToolkits 1.7.2	CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br

Name:

7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine

ChEMBL:

CHEMBL1818124

ZINC:

ZINC000072142444

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).