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BioLiP

PDB CCD ID: JKB
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F N4 O5
InChI: InChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2
InChIKey: ZPXJBWPENHAIHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F
Name:(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
ChEMBL: CHEMBL4460618
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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