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BioLiP

PDB CCD ID: XML
Number of entries in BioLiP: 3
Chemical formula: C15 H13 F N4 O
InChI: InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19)
InChIKey: GOBKDOPCDPTXFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3c[nH]cn3
ACDLabs 12.01Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1
Name:5-fluoro-2-({[(3M)-3-(1H-imidazol-4-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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