SEQ2FUN

BioLiP

PDB CCD ID: ZKQ
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F N3 O3
InChI: InChI=1S/C16H16FN3O3/c17-12-4-1-2-5-13(12)18-16(22)20-9-7-19(8-10-20)15(21)14-6-3-11-23-14/h1-6,11H,7-10H2,(H,18,22)
InChIKey: DRSQTYLODSUBKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)Nc1ccccc1F)c1ccco1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3)F
CACTVS 3.385Fc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3
Name:N-(2-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
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).