BioLiP

PDB

BioLiP

PDB CCD ID:

CK6

Number of entries in BioLiP:

Chemical formula:

C15 H15 N5 O S

InChI:

InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)

InChIKey:

OTMLAWRVLMYMDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O
CACTVS 3.341	CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2
ACDLabs 10.04	n1c(c(sc1NC)c2nc(ncc2)Nc3ccc(O)cc3)C

Name:

4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL

ChEMBL:

CHEMBL47590

DrugBank:

DB04407

ZINC:

ZINC000002047390

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).