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BioLiP

PDB CCD ID: 1EO
Number of entries in BioLiP: 4
Chemical formula: C19 H18 F N3 O2
InChI: InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+
InChIKey: WEOITARZWXYXSX-KDURUIRLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)F
CACTVS 3.370OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F
Name:(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
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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