SEQ2FUN

BioLiP

PDB CCD ID: M9K
Number of entries in BioLiP: 1
Chemical formula: C11 H9 Cl N2 O2 S2
InChI: InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
OpenEye OEToolkits 2.0.7c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3
Name:2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
ChEMBL: CHEMBL3774760
ZINC: ZINC000113835581
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).