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BioLiP

PDB CCD ID: CK3
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04n2c(c1sc(nc1C)C)ccnc2N/C=N\O
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2ccnc(n2)N\C=N/O
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2ccnc(n2)NC=NO
CACTVS 3.341Cc1sc(c(C)n1)c2ccnc(NC=NO)n2
CACTVS 3.341Cc1sc(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, Peter L 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).

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