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BioLiP

PDB CCD ID: 1WB
Number of entries in BioLiP: 8
Chemical formula: C9 H8 O5
InChI: InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: POSMIIJADZKUPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)C(=O)O)C(=O)O
CACTVS 3.385COc1cc(cc(c1)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)c1cc(OC)cc(C(=O)O)c1
Name:5-methoxybenzene-1,3-dicarboxylic acid
ZINC: ZINC000005018347
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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