SEQ2FUN

BioLiP

PDB CCD ID: MSH
Number of entries in BioLiP: 0
Chemical formula: C7 H16 O2 S
InChI: InChI=1S/C7H16O2S/c1-4-6-7(5-2)10(3,8)9/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKey: SSGICEQGDAPIQK-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(CC)S(=O)(=O)C
OpenEye OEToolkits 1.5.0CCC[C@@H](CC)S(=O)(=O)C
CACTVS 3.341CCC[CH](CC)[S](C)(=O)=O
CACTVS 3.341CCC[C@@H](CC)[S](C)(=O)=O
ACDLabs 10.04(3R)-3-(methylsulfonyl)hexane
Name:3-METHANESULFONYL-HEXANE
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).