2L0/PRD_001201

PHQ-LEU-LEU-LEU-EPOXYKETONE, bound form

Created: 2013-11-25
Last modified:  2024-09-27

2L0/PRD_001201 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 Count87
Chiral Atom Count5
Bond Count87
Aromatic Bond Count6
2D diagram of 2L0
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Chemical Component Summary

NamePHQ-LEU-LEU-LEU-EPOXYKETONE, bound form
SynonymsPHQ-LEU-LEU-LEU-EPOXYKETONE, bound form
Systematic Name (OpenEye OEToolkits)(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
FormulaC29 H49 N3 O6
Molecular Weight535.716
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(CC(C)C)C(O)C(C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)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)[CH](C)CO
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
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@H](C)CO
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1
InChIKeyInChI1.03 BQCZUBTUMXOONX-KAPZOZIZSA-N

Related Resource References

Resource NameReference
PubChem 117071989