BioLiP

PDB

BioLiP

PDB CCD ID:

KA2

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O4 S2

InChI:

InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)

InChIKey:

UHDOJINBFLDQJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
OpenEye OEToolkits 2.0.7	CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4

Name:

2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol

ChEMBL:

CHEMBL4514780

ZINC:

ZINC000205398491

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).