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BioLiP

PDB CCD ID: 28I
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N7 O2
InChI: InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
InChIKey: XTKNHHMMUHAGKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2ccoc2)N3CCCCCC3)N
OpenEye OEToolkits 2.0.6c1cocc1c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
CACTVS 3.385NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL4216516
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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