SEQ2FUN

BioLiP

PDB CCD ID: KI5
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O S
InChI: InChI=1S/C8H12N2OS/c1-6-5-7(2)10-8(9-6)12-4-3-11/h5,11H,3-4H2,1-2H3
InChIKey: DSRGZRHOYJEVPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S(c1nc(cc(n1)C)C)CCO
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCCO)C
CACTVS 3.385Cc1cc(C)nc(SCCO)n1
Name:2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL
ZINC: ZINC000003900931
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).