SEQ2FUN

BioLiP

PDB CCD ID: A8C
Number of entries in BioLiP: 1
Chemical formula: C4 H8 O2 S
InChI: InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey: CAOMCZAIALVUPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSCCC(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CSCCC(=O)O
Name:3-(methylsulfanyl)propanoic acid
ChEMBL: CHEMBL116212
ZINC: ZINC000001531044
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).