BioLiP

PDB

BioLiP

PDB CCD ID:

AXH

Number of entries in BioLiP:

Chemical formula:

C25 H28 N4 O2 S

InChI:

InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1

InChIKey:

WEGLOYDTDILXDA-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
OpenEye OEToolkits 2.0.6	Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cs3)c4ccccc4CNC)OC)OC
OpenEye OEToolkits 2.0.6	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)OC
CACTVS 3.385	CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34

Name:

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

ChEMBL:

CHEMBL4535474

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).