0Z3/PRD_000367

TRIFLUOROACETYL-L-PHENYLALANYL-P-ISOPROPYLANILID

Created:2008-07-30
Last modified:  2011-06-04

0Z3/PRD_000367 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1ELC.

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Chemical Details

Formal Charge1
Atom Count70
Chiral Atom Count2
Bond Count71
Aromatic Bond Count12
2D diagram of 0Z3

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Chemical Component Summary

NameTRIFLUOROACETYL-L-PHENYLALANYL-P-ISOPROPYLANILID
Systematic Name (OpenEye OEToolkits)[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-[(4-propan-2-ylphenyl)amino]propan-2-yl]amino]-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium
FormulaC26 H34 F3 N4 O3
Molecular Weight507.568
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])Cc2ccccc2
SMILESCACTVS3.341CC(C)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
SMILESOpenEye OEToolkits1.5.0CC(C)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
Canonical SMILESCACTVS3.341 CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)c1ccc(cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F
InChIInChI1.03 InChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1
InChIKeyInChI1.03 SKWCLCMPIGFAOR-VXKWHMMOSA-O

Related Resource References

Resource NameReference
PubChem 137347911