EEG/PRD_001058

N-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE

Created: 2010-03-18
Last modified:  2011-09-29

EEG/PRD_001058 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIK.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count19
2D diagram of EEG
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE
Systematic Name (OpenEye OEToolkits)(4S)-5-azanyl-4-[[(2S)-5-hydroxy-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxo-pentanoic acid
FormulaC29 H31 N3 O7 S
Molecular Weight565.637
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)O
SMILESCACTVS3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)c2cc(sc2)c3ccc(cc3)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)CCc1ccc(cc1)c2scc(c2)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChIInChI1.03 InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1
InChIKeyInChI1.03 MMIHYNVQXYWTFM-GOTSBHOMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1232492
PubChem 46861563
ChEMBL CHEMBL1232492