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BioLiP Library

PDB CCD ID: XN9
Number of entries in BioLiP: 4
Chemical formula: C14 H12 F N5 O
InChI: InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)
InChIKey: QRRUXNVQGIXBIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3
ACDLabs 12.01Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3
Name:5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
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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