BioLiP

PDB

BioLiP

PDB CCD ID:

Q12

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O2

InChI:

InChI=1S/C17H18N4O2/c1-9-6-12-13(20-17(19)21-16(12)18)8-11(9)10-4-5-14(22-2)15(7-10)23-3/h4-8H,1-3H3,(H4,18,19,20,21)

InChIKey:

UGJMRAQTQALEME-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n3c1c(cc(c(c1)c2ccc(OC)c(OC)c2)C)c(nc3N)N
CACTVS 3.370	COc1ccc(cc1OC)c2cc3nc(N)nc(N)c3cc2C
OpenEye OEToolkits 1.7.2	Cc1cc2c(cc1c3ccc(c(c3)OC)OC)nc(nc2N)N

Name:

7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine

ChEMBL:

CHEMBL1818114

ZINC:

ZINC000072112326

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).