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BioLiP

PDB CCD ID: 5ON
Number of entries in BioLiP: 2
Chemical formula: C18 H16 O5
InChI: InChI=1S/C18H16O5/c19-17(20)8-7-13-3-2-6-16(10-13)23-12-15-5-1-4-14(9-15)11-18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b8-7+
InChIKey: OEFDOGJCFYDFNL-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)COc2cccc(c2)/C=C/C(=O)O)CC(=O)O
CACTVS 3.385OC(=O)Cc1cccc(COc2cccc(C=CC(O)=O)c2)c1
OpenEye OEToolkits 2.0.4c1cc(cc(c1)COc2cccc(c2)C=CC(=O)O)CC(=O)O
CACTVS 3.385OC(=O)Cc1cccc(COc2cccc(/C=C/C(O)=O)c2)c1
Name:(~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
ZINC: ZINC000584904826
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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