BioLiP

PDB

BioLiP

PDB CCD ID:

Q4Z

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O8 S

InChI:

InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1

InChIKey:

JTXHTZSXIURMTP-PVFLNQBWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[S]([O-])(=O)=O)O[C@@H]2O1
OpenEye OEToolkits 2.0.7	CC1=[NH+]C2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O
OpenEye OEToolkits 2.0.7	CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)COS(=O)(=O)[O-])O)O
CACTVS 3.385	CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1

Name:

[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl 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).