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SE3

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide
Formula:C21 H21 Cl N4 O S
Formal charge:0
Formula weight:412.936 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H21ClN4OS/c1-21(2,26-16-8-6-15(22)7-9-16)20(27)25-17-5-3-4-13(10-17)14-11-18(19(23)24)28-12-14/h3-12,26H,1-2H3,(H3,23,24)(H,25,27)
InChIKeyInChI1.06HSJWVLHTKFAHIV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
SMILESCACTVS3.385CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Nc3ccc(cc3)Cl)\N
SMILESOpenEye OEToolkits2.0.7CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Nc3ccc(cc3)Cl

222415

PDB entries from 2024-07-10

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