EEF/PRD_000805

N-(3-BIPHENYL-4-YLPROPANOYL)-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE

Created: 2010-08-13
Last modified:  2015-04-02

EEF/PRD_000805 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LJG.

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count65
Aromatic Bond Count12
2D diagram of EEF
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Chemical Component Summary

NameN-(3-BIPHENYL-4-YLPROPANOYL)-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE
Systematic Name (OpenEye OEToolkits)(4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[3-(4-phenylphenyl)propanoylamino]pentanoyl]amino]pentanoic acid
FormulaC25 H29 N3 O7
Molecular Weight483.514
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(C(NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(N)=O)=O)Cc2ccc(c1ccccc1)cc2
SMILESCACTVS3.385NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILESCACTVS3.385 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChIInChI1.03 InChI=1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20-/m0/s1
InChIKeyInChI1.03 KGICPKKIUBLFER-PMACEKPBSA-N

Related Resource References

Resource NameReference
PubChem 46861566