SEQ2FUN

BioLiP

PDB CCD ID: VXK
Number of entries in BioLiP: 1
Chemical formula: C8 H10 Br N O S
InChI: InChI=1S/C8H10BrNOS/c1-2-3-10-8(11)6-4-7(9)12-5-6/h4-5H,2-3H2,1H3,(H,10,11)
InChIKey: WVFORFDVRAXIRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCC)c1csc(Br)c1
OpenEye OEToolkits 2.0.7CCCNC(=O)c1cc(sc1)Br
CACTVS 3.385CCCNC(=O)c1csc(Br)c1
Name:5-bromo-N-propylthiophene-3-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).