BioLiP

PDB

BioLiP

PDB CCD ID:

CK5

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O S

InChI:

InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)

InChIKey:

JJDRRZFRTKZLFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)O
ACDLabs 10.04	n2c(c1sc(nc1C)C)ccnc2Nc3cccc(O)c3
CACTVS 3.341	Cc1sc(c(C)n1)c2ccnc(Nc3cccc(O)c3)n2

Name:

3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL

ChEMBL:

CHEMBL47527

DrugBank:

DB04518

ZINC:

ZINC000002047391

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).