SEQ2FUN

BioLiP

PDB CCD ID: A1L6U
Number of entries in BioLiP: 3
Chemical formula: C11 H14 Br N O
InChI: InChI=1S/C11H14BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2,6-7H2,1H3,(H,13,14)
InChIKey: UGAKXJNKHSOXDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)CCc1cccc(c1)Br
CACTVS 3.385CCNC(=O)CCc1cccc(Br)c1
Name:3-(3-bromophenyl)-~{N}-ethyl-propanamide
ChEMBL: CHEMBL546920
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).