SEQ2FUN

BioLiP

PDB CCD ID: WK7
Number of entries in BioLiP: 2
Chemical formula: C11 H12 F N3
InChI: InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKey: VMOBEAUQUPPPON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)F)N2CCNCC2
ACDLabs 12.01C2N(c1c(F)cc(C#N)cc1)CCNC2
CACTVS 3.385Fc1cc(ccc1N2CCNCC2)C#N
Name:3-fluoro-4-(piperazin-1-yl)benzonitrile
ChEMBL: CHEMBL1482033
ZINC: ZINC000005616215
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).