SEQ2FUN

BioLiP

PDB CCD ID: 6QK
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N2 O4 S
InChI: InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKey: QEGVVEOAVNHRAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
OpenEye OEToolkits 2.0.5COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC
Name:2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
ChEMBL: CHEMBL2251593
ZINC: ZINC000002526778
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).