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- ChemComp-EC6: N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: EC6
NameName: N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
Synonyms: Double bound form of enone carmaphycin analogue 6; (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide

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BIRD information

TypePeptide-like / Inhibitor
Details
  • Originated from (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide that reacts with N-terminal Thr of the protein, opening double bonds of the original compound and making two covalent linkages with the amino group and side chain hydroxyl of the Thr. The PRD represents the bound form.
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H54N4O5 / Number of atoms: 91 / Formula weight: 526.752 / Formal charge: 0
Others

4ltc

6NA

VAL

QMM

27W

Type: peptide-like / PDB classification: HETAIN / Three letter code: EC6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LTC / Subcomponent: 6NA, VAL, QMM, 27W
History
Create componentSep 6, 2013
Initial releaseJul 2, 2014
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C(NC(C(O)C(CC)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
CACTVS 3.385CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CC
OpenEye OEToolkits 1.7.6CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CC)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CC
OpenEye OEToolkits 1.7.6CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CC)O

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InChI

InChI 1.03InChI=1S/C28H54N4O5/c1-10-12-13-14-23(33)31-25(19(5)6)28(37)29-21(15-16-24(34)32(8)9)27(36)30-22(17-18(3)4)26(35)20(7)11-2/h18-22,25-26,35H,10-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,33)/t20-,21+,22+,25+,26+/m1/s1

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InChIKey

InChI 1.03BFKSFYOCNVYLSG-DGTHGUPJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
OpenEye OEToolkits 1.7.6(2S)-N-[(4S,5S,6R)-2,6-dimethyl-5-oxidanyl-octan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide

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PDB entries

Showing all 1 items

PDB-4ltc:
Crystal structure of yeast 20S proteasome in complex with enone carmaphycin analogue 6

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