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BioLiP

PDB CCD ID: 1E5
Number of entries in BioLiP: 8
Chemical formula: C14 H10 F N O5
InChI: InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
InChIKey: JGGHMGTXTAKFQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O
ACDLabs 12.01O=C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2
Name:6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
ChEMBL: CHEMBL2316893
ZINC: ZINC000095595066
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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