SEQ2FUN

BioLiP

PDB CCD ID: KJY
Number of entries in BioLiP: 2
Chemical formula: C9 H10 O3
InChI: InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
InChIKey: XOAAGSCMGLMPKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1C=O)O)C)O
ACDLabs 12.01Cc1cc(c(c(O)c1C=O)C)O
CACTVS 3.385Cc1cc(O)c(C)c(O)c1C=O
Name:2,4-dihydroxy-3,6-dimethylbenzaldehyde
ChEMBL: CHEMBL448641
ZINC: ZINC000013484856
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).