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50I

Summary
Name:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
Formula:C20 H23 N7 O2
Formal charge:0
Formula weight:393.442 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=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)
InChIKeyInChI1.03FSPGYSVEHLETQR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
SMILESCACTVS3.385NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3ccccc3o2)N4CCCCCC4)N
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4

217705

PDB entries from 2024-03-27

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