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BioLiP

PDB CCD ID: 7X9
Number of entries in BioLiP: 6
Chemical formula: C14 H12 F N O3
InChI: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1
InChIKey: DPSPPJIUMHPXMA-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
CACTVS 3.385C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
OpenEye OEToolkits 2.0.7CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
CACTVS 3.385C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
Name:(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
ChEMBL: CHEMBL1572972
ZINC: ZINC000000156820
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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