BioLiP

PDB

BioLiP

PDB CCD ID:

AXE

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O2

InChI:

InChI=1S/C22H21N3O2/c1-14(16-10-6-8-15-7-4-5-9-17(15)16)25-22-18-11-20(26-2)21(27-3)12-19(18)23-13-24-22/h4-14H,1-3H3,(H,23,24,25)/t14-/m1/s1

InChIKey:

YREPTYNUQVYXCF-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6	CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC
CACTVS 3.385	COc1cc2ncnc(N[CH](C)c3cccc4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6	C[C@H](c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC

Name:

6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]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).