BioLiP

PDB

BioLiP

PDB CCD ID:

Q20

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2

InChI:

InChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)

InChIKey:

BDVALXKNVWZHIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O
CACTVS 3.370	CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C
ACDLabs 12.01	O=Cc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3

Name:

3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde

ChEMBL:

CHEMBL1818121

ZINC:

ZINC000072116215

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).