EEA/PRD_000803

N-{3-[3-(3'-CHLOROBIPHENYL-4-YL)ISOXAZOL-5-YL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE

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

EEA/PRD_000803 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIL.

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count72
Aromatic Bond Count17
2D diagram of EEA
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Chemical Component Summary

NameN-{3-[3-(3'-CHLOROBIPHENYL-4-YL)ISOXAZOL-5-YL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE
Systematic Name (OpenEye OEToolkits)(4S)-5-azanyl-4-[[(2S)-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid
FormulaC28 H29 Cl N4 O8
Molecular Weight585.005
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3onc(c2ccc(c1cccc(Cl)c1)cc2)c3)CCC(=O)O
SMILESCACTVS3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)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)c2ccc(cc2)c3cccc(Cl)c3
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChIInChI1.03 InChI=1S/C28H29ClN4O8/c29-19-3-1-2-18(14-19)16-4-6-17(7-5-16)23-15-20(41-33-23)8-11-24(34)31-22(10-13-26(37)38)28(40)32-21(27(30)39)9-12-25(35)36/h1-7,14-15,21-22H,8-13H2,(H2,30,39)(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t21-,22-/m0/s1
InChIKeyInChI1.03 KOVQMCGGWATESY-VXKWHMMOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1232487
PubChem 46861564
ChEMBL CHEMBL1232487