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BioLiP

PDB CCD ID: X1R
Number of entries in BioLiP: 2
Chemical formula: C6 H12 O4 S
InChI: InChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKey: MVRIMOMHOJBOKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCS(=O)(=O)CCC(=O)O
CACTVS 3.352CCC[S](=O)(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCS(=O)(=O)CCC
Name:3-(PROPYLSULFONYL)PROPANOIC ACID
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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