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SummaryGeometryRelated PDB entries

A1AKN

Summary
Name:N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide
Formula:C26 H22 Cl F3 N6 O3 S
Formal charge:0
Formula weight:591.004 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide
OpenEye OEToolkits2.0.7~{N}-[(~{N}~{E})-~{N}-[[(4~{S})-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[[4-(trifluoromethyl)phenyl]sulfonylamino]methylidene]carbamimidoyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N/C(=N/C(=N)NC(C)=O)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F
InChIInChI1.06InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1
InChIKeyInChI1.06GYJPQNPVIJXXTA-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4
SMILESCACTVS3.385CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C(/NC(=O)C)\N=C(\NS(=O)(=O)c1ccc(cc1)C(F)(F)F)/N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CC(=O)NC(=N)N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2CC(C(=N2)c3ccc(cc3)Cl)c4ccccc4

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PDB entries from 2026-04-15

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