SEQ2FUN

BioLiP

PDB CCD ID: 8GC
Number of entries in BioLiP: 4
Chemical formula: C7 H9 N2 O
InChI: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[n+]1cccc(c1)C(N)=O
OpenEye OEToolkits 2.0.6C[n+]1cccc(c1)C(=O)N
ACDLabs 12.01C(N)(=O)c1ccc[n+](C)c1
Name:3-carbamoyl-1-methylpyridin-1-ium;
1-methylnicotinamide
ChEMBL: CHEMBL71733
DrugBank: DB11710
ZINC: ZINC000000155368
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).