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BioLiP

PDB CCD ID: IUO
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Cl F N3 O3
InChI: InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2
InChIKey: LSPJXCGEFJDMHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F
CACTVS 3.385[O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F
Name:(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
ChEMBL: CHEMBL4764984
ZINC: ZINC000001167681
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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