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BioLiP

PDB CCD ID: ERD
Number of entries in BioLiP: 5
Chemical formula: C15 H12 O6
InChI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O)O
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O)O
CACTVS 3.341Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3
Name:(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE
ChEMBL: CHEMBL8996
ZINC: ZINC000000058117
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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