BioLiP

PDB

BioLiP

PDB CCD ID:

6JP

Number of entries in BioLiP:

Chemical formula:

C16 H14 O6

InChI:

InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

InChIKey:

AIONOLUJZLIMTK-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O
ACDLabs 12.01	C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
OpenEye OEToolkits 2.0.4	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
CACTVS 3.385	COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O)cc3O2
CACTVS 3.385	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

Name:

(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

ChEMBL:

CHEMBL399121

DrugBank:

DB01094

ZINC:

ZINC000000039092

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).