2M1/PRD_001206

PHQ-Leu-Leu-Leu-vinylsulfone

Created: 2013-12-02
Last modified:  2024-09-27

2M1/PRD_001206 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NO6.

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count3
Bond Count85
Aromatic Bond Count6
2D diagram of 2M1
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Chemical Component Summary

NamePHQ-Leu-Leu-Leu-vinylsulfone
SynonymsPHQ-Leu-Leu-Leu-vinylsulfone
Systematic Name (OpenEye OEToolkits)(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
FormulaC28 H47 N3 O6 S
Molecular Weight553.754
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
SMILESCACTVS3.385CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
SMILESOpenEye OEToolkits1.7.6CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILESCACTVS3.385 CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI1.03 InChI=1S/C28H47N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-12,19-21,23-25H,13-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1
InChIKeyInChI1.03 UXVISWMDYFNKOC-DSITVLBTSA-N

Related Resource References

Resource NameReference
PubChem 137348066