BioLiP

PDB

BioLiP

PDB CCD ID:

AWW

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O3 S

InChI:

InChI=1S/C24H27N3O3S/c1-14(22-9-10-23(31-22)17-8-6-5-7-16(17)13-28)25-24-18-11-20(29-3)21(30-4)12-19(18)26-15(2)27-24/h5-10,14,28H,11-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1

InChIKey:

JDPGKGHUTNUNTG-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3)c4ccccc4CO)OC
OpenEye OEToolkits 2.0.6	Cc1nc2c(c(n1)NC(C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC
OpenEye OEToolkits 2.0.6	Cc1nc2c(c(n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC
CACTVS 3.385	COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c3sc(cc3)c4ccccc4CO)OC

Name:

[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol

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).