BioLiP

PDB

BioLiP

PDB CCD ID:

CK3

Number of entries in BioLiP:

Chemical formula:

C10 H11 N5 O S

InChI:

InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

InChIKey:

OVKZTPFHUYGZBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n2c(c1sc(nc1C)C)ccnc2N/C=N\O
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)C)c2ccnc(n2)N\C=N/O
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)C)c2ccnc(n2)NC=NO
CACTVS 3.341	Cc1sc(c(C)n1)c2ccnc(NC=NO)n2
CACTVS 3.341	Cc1sc(c(C)n1)c2ccnc(N\C=N/O)n2

Name:

N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE

ChEMBL:

CHEMBL1231801

DrugBank:

DB04101

ZINC:

ZINC000017860071

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).