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BioLiP

PDB CCD ID: 2J6
Number of entries in BioLiP: 6
Chemical formula: C16 H13 F N4 O
InChI: InChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21)
InChIKey: YTVDOVJPKJLMHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3ncccn3
ACDLabs 12.01Fc1ccc(c(O)c1)CNc2ncccc2c3ncccn3
OpenEye OEToolkits 1.7.6c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncccn3
Name:5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol
ChEMBL: CHEMBL3613794
ZINC: ZINC000095920687
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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