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BioLiP

PDB CCD ID: FUX
Number of entries in BioLiP: 3
Chemical formula: C6 H6 O3
InChI: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChIKey: NOEGNKMFWQHSLB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCc1oc(C=O)cc1
OpenEye OEToolkits 1.5.0c1cc(oc1CO)C=O
ACDLabs 10.04O=Cc1oc(cc1)CO
Name:5-HYDROXYMETHYL-FURFURAL
ChEMBL: CHEMBL185885
DrugBank: DB12298
ZINC: ZINC000000900788
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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