BioLiP

PDB

BioLiP

PDB CCD ID:

RY3

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O7

InChI:

InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9-,10+,11+,12-/m0/s1

InChIKey:

YILIDCGSXCGACV-UOAXWKJLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)O)O
OpenEye OEToolkits 2.0.7	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc2ccc(cc2)[N+](=O)[O-])O)O)O
CACTVS 3.385	C[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H](O)[C@H]1O

Name:

(2S,3R,4R,5R,6S)-2-methyl-6-[4-[oxidanyl(oxidanylidene)-$l^4-azanyl]phenoxy]oxane-3,4,5-triol

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).