SEQ2FUN

BioLiP

PDB CCD ID: PKU
Number of entries in BioLiP: 2
Chemical formula: C6 H7 Br N2 O
InChI: InChI=1S/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10)
InChIKey: HQGRBJIXXLIGLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1[nH]cc(Br)c1
OpenEye OEToolkits 2.0.6CNC(=O)c1cc(c[nH]1)Br
Name:4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide
ChEMBL: CHEMBL4077137
ZINC: ZINC000004038467
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).