PRD_000345

Ac-pTyr-Glu-Glu-Ile, pYEEI

Created:2012-02-03
Last modified:  2023-09-20

PRD_000345 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1IS0.

Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count7
Bond Count87
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAc-pTyr-Glu-Glu-Ile, pYEEI
Systematic Name (OpenEye OEToolkits)(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(1R,2S,3S)-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanoic acid
FormulaC28 H39 N4 O14 P
Molecular Weight686.601
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CCC(=O)O)CCC(=O)O
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1[C@H]([C@@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C28H39N4O14P/c1-4-13(2)23(28(41)42)32-25(38)17(10-12-19(35)36)30-24(37)16(9-11-18(33)34)31-27(40)22-20(21(22)26(39)29-3)14-5-7-15(8-6-14)46-47(43,44)45/h5-8,13,16-17,20-23H,4,9-12H2,1-3H3,(H,29,39)(H,30,37)(H,31,40)(H,32,38)(H,33,34)(H,35,36)(H,41,42)(H2,43,44,45)/t13-,16+,17+,20-,21-,22-,23+/m1/s1
InChIKeyInChI1.03 ZWWHXCGEWMYEHI-XGTWRLDISA-N

Related Resource References

Resource NameReference
PubChem 23585911
ChEMBL CHEMBL3960926