BioLiP

PDB

BioLiP

PDB CCD ID:

1HS

Number of entries in BioLiP:

Chemical formula:

C5 H12 O4 S2

InChI:

InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1

InChIKey:

QWNJCCLFGYAGRK-YFKPBYRVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)CCSCC(O)C
OpenEye OEToolkits 1.7.6	CC(CSCCS(=O)(=O)O)O
CACTVS 3.370	C[CH](O)CSCC[S](O)(=O)=O
OpenEye OEToolkits 1.7.6	C[C@@H](CSCCS(=O)(=O)O)O
CACTVS 3.370	C[C@H](O)CSCC[S](O)(=O)=O

Name:

2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid

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).