SEQ2FUN

BioLiP

PDB CCD ID: Q4L
Number of entries in BioLiP: 6
Chemical formula: C12 H15 F N2 O2
InChI: InChI=1S/C12H15FN2O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKey: KWVIJGFYBHCKOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COC(=O)N1CCN(CC1)c1ccc(F)cc1
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)c2ccc(cc2)F
CACTVS 3.385COC(=O)N1CCN(CC1)c2ccc(F)cc2
Name:methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
ZINC: ZINC000001466524
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).