BioLiP

PDB

BioLiP

PDB CCD ID:

C26

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=S(=O)(OCC(CCCC)CC)O
CACTVS 3.341	CCCC[CH](CC)CO[S](O)(=O)=O
OpenEye OEToolkits 1.5.0	CCCC[C@@H](CC)COS(=O)(=O)O
OpenEye OEToolkits 1.5.0	CCCCC(CC)COS(=O)(=O)O
CACTVS 3.341	CCCC[C@@H](CC)CO[S](O)(=O)=O

Name:

(2R)-2-ETHYL-1-HEXANESULFONIC ACID

DrugBank:

DB07518

ZINC:

ZINC000002015520

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).