2LR/PRD_001200

PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form

Created: 2013-11-28
Last modified:  2024-09-27

2LR/PRD_001200 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NO9.

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count5
Bond Count86
Aromatic Bond Count6
2D diagram of 2LR
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Chemical Component Summary

NamePHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form
SynonymsPHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form
Systematic Name (OpenEye OEToolkits)(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(1R,2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanyl-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
FormulaC29 H47 N3 O6
Molecular Weight533.7
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[C]2(C)CO2
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(C1(CO1)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.370 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)[C@@]2(C)CO2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H]([C@H]([C@]1(CO1)C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
InChIInChI1.03 InChI=1S/C29H47N3O6/c1-18(2)13-22(25(33)29(7)17-38-29)30-26(34)23(14-19(3)4)31-27(35)24(15-20(5)6)32-28(36)37-16-21-11-9-8-10-12-21/h8-12,18-20,22-25,33H,13-17H2,1-7H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24-,25+,29+/m0/s1
InChIKeyInChI1.03 HBAZSHAOSQCUFB-ABJYOQOBSA-N

Related Resource References

Resource NameReference
PubChem 138753088