SEQ2FUN

BioLiP

PDB CCD ID: AWD
Number of entries in BioLiP: 12
Chemical formula: C12 H16 F N3 O
InChI: InChI=1S/C12H16FN3O/c1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,17)
InChIKey: MDBPFVSVLGYVCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)Nc2ccc(cc2)F
Name:~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide
ChEMBL: CHEMBL4514548
ZINC: ZINC000000386890

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).