SEQ2FUN

BioLiP

PDB CCD ID: HMX
Number of entries in BioLiP: 2
Chemical formula: C12 H18 Cl N7 O
InChI: InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
OpenEye OEToolkits 2.0.6C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl
Name:3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide;
HMA
ChEMBL: CHEMBL501701
ZINC: ZINC000003871091
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).