BioLiP

PDB

BioLiP

PDB CCD ID:

3RZ

Number of entries in BioLiP:

Chemical formula:

C13 H12 N6 O

InChI:

InChI=1S/C13H12N6O/c1-7-16-11-8(12(14)17-7)3-2-4-9(11)13(20)18-10-5-6-15-19-10/h2-6H,1H3,(H2,14,16,17)(H2,15,18,19,20)

InChIKey:

DMLHUAFVSLGSDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c2c1nc(nc(N)c1ccc2)C)Nc3nncc3
OpenEye OEToolkits 1.7.0	Cc1nc2c(cccc2C(=O)Nc3cc[nH]n3)c(n1)N
CACTVS 3.370	Cc1nc(N)c2cccc(C(=O)Nc3cc[nH]n3)c2n1

Name:

4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide

ZINC:

ZINC000064746409

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).