BioLiP

PDB

BioLiP

PDB CCD ID:

KXN

Number of entries in BioLiP:

Chemical formula:

C15 H14 O6

InChI:

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

InChIKey:

PFTAWBLQPZVEMU-DZGCQCFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04	Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
CACTVS 3.341	O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
CACTVS 3.341	O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3

Name:

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

ChEMBL:

CHEMBL311498

DrugBank:

DB14086

ZINC:

ZINC000000119983

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).