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BioLiP Library

PDB CCD ID: 8N2
Number of entries in BioLiP: 1
Chemical formula: C11 H12 O4
InChI: InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
InChIKey: QAXPUWGAGVERSJ-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1OC)C=CC(=O)O
OpenEye OEToolkits 2.0.6COc1cccc(c1OC)/C=C/C(=O)O
CACTVS 3.385COc1cccc(C=CC(O)=O)c1OC
CACTVS 3.385COc1cccc(\C=C\C(O)=O)c1OC
Name:(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
ZINC: ZINC000000153647
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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