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1QF

Summary
Name:N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:C27 H29 N5 S2
Formal charge:0
Formula weight:487.683 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits1.7.6N-[4-[2-[ethyl-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methyl]amino]ethyl]phenyl]thiophene-2-carboximidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
InChIInChI1.03InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyInChI1.03ZAOJVZLLICOZMJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
SMILESCACTVS3.370CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
SMILES_CANONICALOpenEye OEToolkits1.7.6[H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4
SMILESOpenEye OEToolkits1.7.6CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4

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PDB entries from 2024-07-10

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