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BioLiP

PDB CCD ID: IRH
Number of entries in BioLiP: 3
Chemical formula: C16 H12 O7
InChI: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 12.01COc1c(O)ccc(c1)C=3Oc2cc(O)cc(c2C(C=3O)=O)O
CACTVS 3.385COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
Name:isorhamnetin;
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
ChEMBL: CHEMBL379064
DrugBank: DB16767
ZINC: ZINC000000517261
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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