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BioLiP

PDB CCD ID: 6JP
Number of entries in BioLiP: 6
Chemical formula: C16 H14 O6
InChI: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey: AIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O
ACDLabs 12.01C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
CACTVS 3.385COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O)cc3O2
CACTVS 3.385COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
Name:(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
ChEMBL: CHEMBL399121
DrugBank: DB01094
ZINC: ZINC000000039092
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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