2MK/PRD_001207

PHQ-Leu-Leu-Leu-ketoaldehyde, bound form

Created: 2013-12-04
Last modified:  2024-09-27

2MK/PRD_001207 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NNW.

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count4
Bond Count81
Aromatic Bond Count6
2D diagram of 2MK
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Chemical Component Summary

NamePHQ-Leu-Leu-Leu-ketoaldehyde, bound form
SynonymsPHQ-Leu-Leu-Leu-ketoaldehyde, bound form
Systematic Name (OpenEye OEToolkits)(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R,3S)-5-methyl-1,2-bis(oxidanyl)hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
FormulaC27 H45 N3 O6
Molecular Weight507.663
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(CC(C)C)C(O)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)CO
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)CO
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H]([C@H](CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI1.03 InChI=1S/C27H45N3O6/c1-17(2)12-21(24(32)15-31)28-25(33)22(13-18(3)4)29-26(34)23(14-19(5)6)30-27(35)36-16-20-10-8-7-9-11-20/h7-11,17-19,21-24,31-32H,12-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1
InChIKeyInChI1.03 DMNAPEOZULMGEQ-ZJZGAYNASA-N

Related Resource References

Resource NameReference
PubChem 137348068