NK9

4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide

Created:2011-03-04
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count69
Aromatic Bond Count18
2D diagram of NK9

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Chemical Component Summary

Name4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
Systematic Name (OpenEye OEToolkits)4-[[(3S,4S)-4-[(3,5-dihydroxyphenyl)methylamino]pyrrolidin-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzamide
FormulaC26 H27 F3 N4 O5 S
Molecular Weight564.577
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N(C2C(NCc1cc(O)cc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
SMILESCACTVS3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4cc(O)cc(O)c4
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1CN(C2CNCC2NCc3cc(cc(c3)O)O)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F
Canonical SMILESCACTVS3.370 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cc(O)cc(O)c4
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(ccc1CN([C@H]2CNC[C@@H]2NCc3cc(cc(c3)O)O)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F
InChIInChI1.03 InChI=1S/C26H27F3N4O5S/c27-26(28,29)19-5-1-16(2-6-19)15-33(39(37,38)22-7-3-18(4-8-22)25(30)36)24-14-31-13-23(24)32-12-17-9-20(34)11-21(35)10-17/h1-11,23-24,31-32,34-35H,12-15H2,(H2,30,36)/t23-,24-/m0/s1
InChIKeyInChI1.03 IIHINZNRJBQIPW-ZEQRLZLVSA-N

Related Resource References

Resource NameReference
PubChem 56604902