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BioLiP

PDB CCD ID: HF0
Number of entries in BioLiP: 4
Chemical formula: C16 H14 O8
InChI: InChI=1S/C16H14O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m1/s1
InChIKey: OEYMPTGVGRACKD-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(c2c(c1)O[C@H]([C@@H](C2=O)O)c3cc(c(c(c3)O)O)O)O
OpenEye OEToolkits 2.0.7COc1cc(c2c(c1)OC(C(C2=O)O)c3cc(c(c(c3)O)O)O)O
CACTVS 3.385COc1cc(O)c2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cc(O)c(O)c(O)c3
CACTVS 3.385COc1cc(O)c2C(=O)[CH](O)[CH](Oc2c1)c3cc(O)c(O)c(O)c3
Name:(2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one
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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