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BioLiP

PDB CCD ID: 50I
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N7 O2
InChI: InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
InChIKey: FSPGYSVEHLETQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4
CACTVS 3.385NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3ccccc3o2)N4CCCCCC4)N
Name:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
ChEMBL: CHEMBL4213248
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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