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BioLiP

PDB CCD ID: P5M
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O
CACTVS 3.385COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O
ACDLabs 12.01Oc1cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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