BioLiP

PDB

BioLiP

PDB CCD ID:

6B5

Number of entries in BioLiP:

Chemical formula:

C16 H12 O6

InChI:

InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3

InChIKey:

RRRSSAVLTCVNIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O
ACDLabs 12.01	c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(c3O)O
CACTVS 3.385	COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

Name:

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one;
7,8-DIMETHYLALLOXAZINE;
6,7-DIMETHYLALLOXAZINE

ChEMBL:

CHEMBL183745

ZINC:

ZINC000014813714

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).