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BioLiP

PDB CCD ID: SZE
Number of entries in BioLiP: 3
Chemical formula: C10 H12 F N3 O
InChI: InChI=1S/C10H12FN3O/c1-13-5-6-14(7-9(13)15)10-8(11)3-2-4-12-10/h2-4H,5-7H2,1H3
InChIKey: LOFSFVFRUNIULW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1=O)c2c(cccn2)F
CACTVS 3.385CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7CN1CC[N@](CC1=O)c2c(cccn2)F
Name:4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one
ZINC: ZINC000267774015
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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