BioLiP

PDB

BioLiP

PDB CCD ID:

9G6

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O3 S

InChI:

InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26)

InChIKey:

TYMCCWJEDPSKIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5
CACTVS 3.385	COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4

Name:

N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine

ChEMBL:

CHEMBL4437555

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).