BioLiP

PDB

BioLiP

PDB CCD ID:

P5M

Number of entries in BioLiP:

Chemical formula:

C16 H13 O7

InChI:

InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1

InChIKey:

AFOLOMGWVXKIQL-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O
CACTVS 3.385	COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
ACDLabs 12.01	Oc1cc(cc(OC)c1O)c3[o+]c2cc(O)cc(O)c2cc3O

Name:

2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium;
Petunidin

ChEMBL:

CHEMBL1275624

ZINC:

ZINC000003954302

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).