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BioLiP

PDB CCD ID: EAU
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N7 O2
InChI: InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)
InChIKey: XDWIBAHBFLHWJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2ccco2)N3CCCCCC3)N
CACTVS 3.385NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
OpenEye OEToolkits 2.0.6c1cc(oc1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL4208241
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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