BioLiP

PDB

BioLiP

PDB CCD ID:

AWT

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O2

InChI:

InChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1

InChIKey:

OYHDNGCDWWAYLR-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
OpenEye OEToolkits 2.0.6	Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)c4c[nH]nc4)OC)OC
OpenEye OEToolkits 2.0.6	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC

Name:

6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

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).