BioLiP

PDB

BioLiP

PDB CCD ID:

LX5

Number of entries in BioLiP:

Chemical formula:

C6 H12 O7 S

InChI:

InChI=1S/C6H12O7S/c7-2-3-5(13-14(10,11)12)1-4(8)6(3)9/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1

InChIKey:

WLWVVBPJYHXDMI-VANKVMQKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)C[CH]1O[S](O)(=O)=O
CACTVS 3.385	OC[C@H]1[C@H](O)[C@@H](O)C[C@@H]1O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H]([C@@H]([C@H]1OS(=O)(=O)O)CO)O)O
OpenEye OEToolkits 2.0.7	C1C(C(C(C1OS(=O)(=O)O)CO)O)O

Name:

[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate

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).