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BioLiP

PDB CCD ID: 5O6
Number of entries in BioLiP: 2
Chemical formula: C11 H12 O3
InChI: InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
InChIKey: FUINODAYLGQWJL-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C/C(=C\C(=O)O)/c1ccc(cc1)OC
CACTVS 3.385COc1ccc(cc1)C(C)=CC(O)=O
CACTVS 3.385COc1ccc(cc1)\C(C)=C\C(O)=O
OpenEye OEToolkits 2.0.4CC(=CC(=O)O)c1ccc(cc1)OC
Name:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
ZINC: ZINC000005046521
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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