BioLiP

PDB

BioLiP

PDB CCD ID:

Y9Y

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O8

InChI:

InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m0/s1

InChIKey:

IFBHRQDFSNCLOZ-MTVMDMGHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
CACTVS 3.385	OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O

Name:

paranitrophenyl-alpha-L-galactopyranoside;
(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

ZINC:

ZINC000000156947

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).