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BioLiP

PDB CCD ID: O65
Number of entries in BioLiP: 0
Chemical formula: C10 H12 O4
InChI: InChI=1S/C10H12O4/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3,11-12H,4-5H2,1H3,(H,13,14)
InChIKey: TUVLEKCXFRQTBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(CO)cc(cc1CO)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1CO)C(=O)O)CO
Name:3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde
ZINC: ZINC000068591213
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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