BioLiP

PDB

BioLiP

PDB CCD ID:

K7P

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O7 S2

InChI:

InChI=1S/C12H17NO7S2/c13-22(18,19)7-3-1-6(2-4-7)21-12-11(17)10(16)9(15)8(5-14)20-12/h1-4,8-12,14-17H,5H2,(H2,13,18,19)/t8-,9-,10+,11-,12+/m1/s1

InChIKey:

NIQIGNHEHFIPGG-ZIQFBCGOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
CACTVS 3.385	N[S](=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1SC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N

Name:

4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide;
4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide

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).