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BioLiP

PDB CCD ID: 2QU
Number of entries in BioLiP: 1
Chemical formula: C12 H8 F N5
InChI: InChI=1S/C12H8FN5/c13-10-5-7(3-4-15-10)8-1-2-9-11(18-8)12(14)17-6-16-9/h1-6H,(H2,14,16,17)
InChIKey: CLODUYRNZMIONW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2ccc(nc12)c3ccnc(F)c3
ACDLabs 12.01Fc3nccc(c2nc1c(ncnc1N)cc2)c3
OpenEye OEToolkits 1.7.6c1cc(nc2c1ncnc2N)c3ccnc(c3)F
Name:6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
ChEMBL: CHEMBL3262590
ZINC: ZINC000098208242
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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