BioLiP

PDB

BioLiP

PDB CCD ID:

L4L

Number of entries in BioLiP:

Chemical formula:

C13 H21 N O11 S

InChI:

InChI=1S/C13H21NO11S/c1-3-8(17)7(14-6(2)16)5-23-13-11(19)12(25-26(20,21)22)10(18)9(4-15)24-13/h3,7,9-13,15,18-19H,1,4-5H2,2H3,(H,14,16)(H,20,21,22)/t7-,9+,10-,11+,12-,13+/m0/s1

InChIKey:

XMURRHZYXOXPBZ-FJUAUIJYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)C(=O)C=C
CACTVS 3.385	CC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(=O)C=C
OpenEye OEToolkits 2.0.7	CC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(=O)C=C
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)C(=O)C=C

Name:

[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-acetamido-3-oxidanylidene-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] 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).