SEQ2FUN

BioLiP

PDB CCD ID: O1M
Number of entries in BioLiP: 16
Chemical formula: C11 H14 F N3 O
InChI: InChI=1S/C11H14FN3O/c12-9-1-3-10(4-2-9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)
InChIKey: XARVCWHXIZRCGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(C(N)=O)CCN(c1ccc(cc1)F)CC2
OpenEye OEToolkits 2.0.6c1cc(ccc1N2CCN(CC2)C(=O)N)F
CACTVS 3.385NC(=O)N1CCN(CC1)c2ccc(F)cc2
Name:4-(4-fluorophenyl)piperazine-1-carboxamide
ZINC: ZINC000000386756
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).