BioLiP

PDB

BioLiP

PDB CCD ID:

AWZ

Number of entries in BioLiP:

Chemical formula:

C23 H25 N5 O2 S

InChI:

InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1

InChIKey:

XRGDXPBYPNBGJI-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nc2cc(c(cc2c(n1)NC(C)c3ccc(s3)c4cnc5n4CCC5)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[C@H](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
OpenEye OEToolkits 2.0.6	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC

Name:

~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-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).