QEG/PRD_001060

N~2~-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-GLUTAMINYL-L-ALPHA-GLUTAMINE

Created: 2011-09-30
Last modified:  2011-10-05

QEG/PRD_001060 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3TSK.

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count2
Bond Count74
Aromatic Bond Count17
2D diagram of QEG
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Chemical Component Summary

NameN~2~-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-GLUTAMINYL-L-ALPHA-GLUTAMINE
Systematic Name (OpenEye OEToolkits)(4S)-5-azanyl-4-[[(2S)-5-azanyl-5-oxidanylidene-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxidanylidene-pentanoic acid
FormulaC29 H32 N4 O6 S
Molecular Weight564.653
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)N
SMILESCACTVS3.370NC(=O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[CH](CCC(O)=O)C(N)=O
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILESCACTVS3.370 NC(=O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChIInChI1.03 InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(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,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1
InChIKeyInChI1.03 KGPPRBTYRFIDAL-GOTSBHOMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3675596
PubChem 50991592
ChEMBL CHEMBL3675596