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BioLiP

PDB CCD ID: FQ6
Number of entries in BioLiP: 1
Chemical formula: C9 H8 O3
InChI: InChI=1S/C9H8O3/c10-4-7-1-2-9-8(3-7)5-11-6-12-9/h1-4H,5-6H2
InChIKey: GNQQVGXSVAZLGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C=O)COCO2
CACTVS 3.385O=Cc1ccc2OCOCc2c1
Name:4H-1,3-benzodioxine-6-carbaldehyde;
4H-benzo[d][1,3]dioxine-6-carbaldehyde
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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