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BioLiP

PDB CCD ID: ZLL
Number of entries in BioLiP: 28
Chemical formula: C19 H20 Br F2 N3 O
InChI: InChI=1S/C19H20BrF2N3O/c20-16-3-1-14(2-4-16)12-23-19(26)25-7-5-24(6-8-25)13-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2,(H,23,26)
InChIKey: HRSJZGGIFGZVFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br
Name:4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
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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