BioLiP

PDB

BioLiP

PDB CCD ID:

9VH

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O5 S

InChI:

InChI=1S/C6H13NO5S/c8-5-2-7-1-4(6(5)9)3-13(10,11)12/h4-9H,1-3H2,(H,10,11,12)/t4-,5-,6-/m1/s1

InChIKey:

RCSXCFCCYYFFCY-HSUXUTPPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CNC[CH](C[S](O)(=O)=O)[CH]1O
OpenEye OEToolkits 2.0.6	C1C(C(C(CN1)O)O)CS(=O)(=O)O
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H]([C@@H](CN1)O)O)CS(=O)(=O)O
CACTVS 3.385	O[C@@H]1CNC[C@H](C[S](O)(=O)=O)[C@H]1O

Name:

[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic 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).