EEC/PRD_000800

N-[3-(3-PHENYLISOXAZOL-5-YL)PROPANOYL]-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE

Created: 2010-03-18
Last modified:  2012-09-13

EEC/PRD_000800 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIR.

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count61
Aromatic Bond Count11
2D diagram of EEC
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Chemical Component Summary

NameN-[3-(3-PHENYLISOXAZOL-5-YL)PROPANOYL]-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE
Systematic Name (OpenEye OEToolkits)(4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]pentanoyl]amino]pentanoic acid
FormulaC22 H26 N4 O8
Molecular Weight474.464
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
SMILESCACTVS3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILESCACTVS3.370 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)c2cc(on2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChIInChI1.03 InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKeyInChI1.03 LIIRZRQVACDFBI-HOTGVXAUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1232489
PubChem 46861565
ChEMBL CHEMBL1232489