SEQ2FUN

BioLiP

PDB CCD ID: ELQ
Number of entries in BioLiP: 8
Chemical formula: C12 H14 F2 N2 O
InChI: InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
InChIKey: ZCPNSVBDWJVJSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)c2ccc(c(c2)F)F
Name:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
ChEMBL: CHEMBL1451914
ZINC: ZINC000019589796
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).