SEQ2FUN

BioLiP

PDB CCD ID: NNF
Number of entries in BioLiP: 2
Chemical formula: C15 H17 F N4 O
InChI: InChI=1S/C15H17FN4O/c1-11-10-14(21)18-15(17-11)20-8-6-19(7-9-20)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)
InChIKey: AGOINTKVGRVJJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc3ccc(N2CCN(C1=NC(=CC(=O)N1)C)CC2)cc3
CACTVS 3.370CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3
OpenEye OEToolkits 1.7.0CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F
Name:2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
ZINC: ZINC000017724487
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).