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BioLiP

PDB CCD ID: C26
Number of entries in BioLiP: 2
Chemical formula: C8 H18 O4 S
InChI: InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
InChIKey: MHGOKSLTIUHUBF-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(OCC(CCCC)CC)O
CACTVS 3.341CCCC[CH](CC)CO[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](CC)COS(=O)(=O)O
OpenEye OEToolkits 1.5.0CCCCC(CC)COS(=O)(=O)O
CACTVS 3.341CCCC[C@@H](CC)CO[S](O)(=O)=O
Name:(2R)-2-ETHYL-1-HEXANESULFONIC ACID
DrugBank: DB07518
ZINC: ZINC000002015520
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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