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BioLiP

PDB CCD ID: LBU
Number of entries in BioLiP: 1
Chemical formula: C19 H16 O7
InChI: InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1
InChIKey: AEKPZNDJHWFONI-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5COC(=O)[C@@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O
CACTVS 3.385COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
OpenEye OEToolkits 2.0.5COC(=O)C1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O
CACTVS 3.385COC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
ACDLabs 12.01c1cc(O)ccc1CC2(C(=O)OC)OC(C(=C2c3ccc(cc3)O)O)=O
Name:methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate
ZINC: ZINC000001484020
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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