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BioLiP

PDB CCD ID: H5A
Number of entries in BioLiP: 3
Chemical formula: C10 H12 O5
InChI: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(O)=O
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)O
ACDLabs 12.01c1(C(=O)O)cc(c(c(OC)c1)OC)OC
Name:3,4,5-trimethoxybenzoic acid
ChEMBL: CHEMBL377172
ZINC: ZINC000000347833
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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