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BioLiP

PDB CCD ID: WC6
Number of entries in BioLiP: 1
Chemical formula: C10 H8 F N3 O
InChI: InChI=1S/C10H8FN3O/c11-9-3-1-2-8(4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKey: NXZHGODCACTDHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cn1cncn1)c1cccc(F)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)C(=O)Cn2cncn2
CACTVS 3.385Fc1cccc(c1)C(=O)Cn2cncn2
Name:1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
ZINC: ZINC000034481194
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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