SEQ2FUN

BioLiP

PDB CCD ID: 1AI
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N4 O
InChI: InChI=1S/C21H22N4O/c1-15-7-3-5-9-17(15)13-24-20-19(22-11-12-23-20)21(26)25-14-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKey: HDTUPNYLSOQSAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C
OpenEye OEToolkits 2.0.7Cc1ccccc1CNc2c(nccn2)C(=O)NCc3ccccc3C
Name:~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-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).