SEQ2FUN

BioLiP

PDB CCD ID: W5U
Number of entries in BioLiP: 2
Chemical formula: C11 H15 F N2 O
InChI: InChI=1S/C11H15FN2O/c1-14(2)8-7-13-11(15)9-3-5-10(12)6-4-9/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKey: XLSAVXTWRCBMRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCN(C)C)c1ccc(F)cc1
CACTVS 3.385CN(C)CCNC(=O)c1ccc(F)cc1
OpenEye OEToolkits 2.0.7CN(C)CCNC(=O)c1ccc(cc1)F
Name:N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
ChEMBL: CHEMBL4545780
ZINC: ZINC000000213474
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).