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BioLiP Library

PDB CCD ID: AQ1
Number of entries in BioLiP: 4
Chemical formula: C13 H14 F N3 O
InChI: InChI=1S/C13H14FN3O/c1-2-5-9-8-12(18)17-13(15-9)16-11-7-4-3-6-10(11)14/h3-4,6-8H,2,5H2,1H3,(H2,15,16,17,18)
InChIKey: PKDFHRREPYQILX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCCC1=CC(=O)NC(=N1)Nc2ccccc2F
ACDLabs 12.01N2=C(Nc1c(F)cccc1)NC(C=C2CCC)=O
Name:2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
ChEMBL: CHEMBL4210011
ZINC: ZINC000005182435
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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