SEQ2FUN

BioLiP

PDB CCD ID: CK2
Number of entries in BioLiP: 4
Chemical formula: C9 H10 N4 S
InChI: InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
InChIKey: CTFDMGIBHFQWKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n2c(c1sc(nc1C)C)ccnc2N
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2ccnc(n2)N
CACTVS 3.341Cc1sc(c(C)n1)c2ccnc(N)n2
Name:4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE;
4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
ChEMBL: CHEMBL47302
DrugBank: DB02091
ZINC: ZINC000000141286
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).