SEQ2FUN

BioLiP

PDB CCD ID: B5C
Number of entries in BioLiP: 3
Chemical formula: C9 H6 O4 S
InChI: InChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3
InChIKey: GBLGMSCMLNOGSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(Sc1cc(OC(C)=O)ccc1O2)=O
OpenEye OEToolkits 2.0.6CC(=O)Oc1ccc2c(c1)SC(=O)O2
CACTVS 3.385CC(=O)Oc1ccc2OC(=O)Sc2c1
Name:2-oxo-2H-1,3-benzoxathiol-5-yl acetate
ChEMBL: CHEMBL5171584
ZINC: ZINC000000103064
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).