SEQ2FUN

BioLiP

PDB CCD ID: KMT
Number of entries in BioLiP: 16
Chemical formula: C5 H8 O3 S
InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey: SXFSQZDSUWACKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)CCSC
CACTVS 3.341CSCCC(=O)C(O)=O
OpenEye OEToolkits 1.5.0CSCCC(=O)C(=O)O
Name:4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID
ChEMBL: CHEMBL1233860
DrugBank: DB02238
ZINC: ZINC000001532883
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).