BioLiP

PDB

BioLiP

PDB CCD ID:

7OU

Number of entries in BioLiP:

Chemical formula:

C15 H16 O9

InChI:

InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

InChIKey:

XHCADAYNFIFUHF-TVKJYDDYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C=C2
CACTVS 3.385	OC[CH]1O[CH](Oc2cc3C=CC(=O)Oc3cc2O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=C2

Name:

6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one;
Esculin

ChEMBL:

CHEMBL482581

DrugBank:

DB13155

ZINC:

ZINC000003860441

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).