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BioLiP

PDB CCD ID: 6B5
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O
ACDLabs 12.01c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(c3O)O
CACTVS 3.385COc1cc(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, Peter L 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).

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