BioLiP

PDB

BioLiP

PDB CCD ID:

S3T

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O2

InChI:

InChI=1S/C19H22N4O2/c1-11(13-6-5-7-14(20)8-13)21-19-15-9-17(24-3)18(25-4)10-16(15)22-12(2)23-19/h5-11H,20H2,1-4H3,(H,21,22,23)/t11-/m1/s1

InChIKey:

MNDALSIIIRYSTC-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)N)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)c3)c2cc1OC
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)N)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[CH](C)c3cccc(N)c3)c2cc1OC

Name:

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

ChEMBL:

CHEMBL5087341

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).