BioLiP

PDB

BioLiP

PDB CCD ID:

ERD

Number of entries in BioLiP:

Chemical formula:

C15 H12 O6

InChI:

InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

InChIKey:

SBHXYTNGIZCORC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O)O
ACDLabs 10.04	O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O)O
CACTVS 3.341	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3

Name:

(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE

ChEMBL:

CHEMBL8996

ZINC:

ZINC000000058117

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).