BioLiP

PDB

BioLiP

PDB CCD ID:

3PS

Number of entries in BioLiP:

Chemical formula:

C16 H15 N5 O2

InChI:

InChI=1S/C16H15N5O2/c1-9-19-14-11(15(17)20-9)4-3-5-12(14)16(22)21-10-6-7-13(23-2)18-8-10/h3-8H,1-2H3,(H,21,22)(H2,17,19,20)

InChIKey:

IBOOEVQOPIWXHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1nc2c(cccc2C(=O)Nc3ccc(nc3)OC)c(n1)N
CACTVS 3.370	COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
ACDLabs 12.01	O=C(Nc1cnc(OC)cc1)c3c2nc(nc(N)c2ccc3)C

Name:

4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide

ZINC:

ZINC000064447633

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).