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09I

Summary
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
Formula:C20 H22 F N7 O2
Formal charge:0
Formula weight:411.433 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)
InChIKeyInChI1.03ITMHCPYYAUUUAC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
SMILESCACTVS3.385NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3c(o2)cccc3F)N4CCCCCC4)N
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4)c(c1)F

217705

PDB entries from 2024-03-27

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