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BioLiP

PDB CCD ID: XIK
Number of entries in BioLiP: 2
Chemical formula: C9 H10 O3
InChI: InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKey: WJUFSDZVCOTFON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)C=O
ACDLabs 12.01COc1cc(ccc1OC)C=O
CACTVS 3.385COc1ccc(C=O)cc1OC
Name:3,4-dimethoxybenzaldehyde
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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