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- ChemComp-2M1: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2M1
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide
Synonyms: PHQ-Leu-Leu-Leu-vinylsulfone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition
Source
  • Saccharomyces cerevisiae (brewer's yeast), :

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Chemical information

Composition
Formula: C28H47N3O6S / Number of atoms: 85 / Formula weight: 553.754 / Formal charge: 0
Others

4no6

PHQ

LEU

LEU

2M0

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2M1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NO6 / Subcomponent: PHQ, LEU, LEU, 2M0
History
Create componentDec 2, 2013
Initial releaseFeb 12, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.385CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.385CC(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
OpenEye OEToolkits 1.7.6CC(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UXVISWMDYFNKOC-DSITVLBTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6(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

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PDB entries

Showing all 1 items

PDB-4no6:
yCP in complex with Z-Leu-Leu-Leu-vinylsulfone

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