SEQ2FUN

BioLiP

PDB CCD ID: A1CWP
Number of entries in BioLiP: 1
Chemical formula: C7 H7 Br N2 O
InChI: InChI=1S/C7H7BrN2O/c1-9-7(11)6-3-2-5(8)4-10-6/h2-4H,1H3,(H,9,11)
InChIKey: OHYCXPXWHPWYFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc(Br)cn1
OpenEye OEToolkits 3.1.0.0CNC(=O)c1ccc(cn1)Br
ACDLabs 14.52Brc1cnc(cc1)C(=O)NC
Name:5-bromo-N-methylpyridine-2-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).