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BioLiP

PDB CCD ID: FA3
Number of entries in BioLiP: 12
Chemical formula: C7 H9 F O5
InChI: InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
InChIKey: DGZQZSSRYAJDAX-XAHCXIQSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1C[C](O)(C=C(F)[CH]1O)C(O)=O
CACTVS 3.341O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O
ACDLabs 10.04FC1=CC(O)(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O
OpenEye OEToolkits 1.5.0C1C(C(C(=CC1(C(=O)O)O)F)O)O
Name:2-ANHYDRO-3-FLUORO-QUINIC ACID
ChEMBL: CHEMBL365468
DrugBank: DB02786
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)(download the PDF file).
  • 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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