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- ChemComp-VNK: N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: VNK
NameName: N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
Synonyms: vinylketone carmaphycin analogue VNK1, double bound form

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BIRD information

TypePeptide-like / Inhibitor
Details
  • vinylketone carmaphycin analogue VNK1, double bound form
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H52N4O5 / Number of atoms: 88 / Formula weight: 512.726 / Formal charge: 0
Others

4hnp

6NA

VAL

QMM

05U

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HNP / Subcomponent: 6NA, VAL, QMM, 05U
History
Create componentNov 1, 2012
Initial releaseJan 29, 2014
Modify synonymsJun 5, 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(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
CACTVS 3.370CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)C(C)C
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)C)O

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SMILES CANONICAL

CACTVS 3.370CCCCCC(=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(C)C
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(C)C)O

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InChI

InChI 1.03InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1

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InChIKey

InChI 1.03NHNWMUWCUHYJIR-NBMBROAQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
OpenEye OEToolkits 1.7.6(2S)-N-[(3S,4S)-2,6-dimethyl-3-oxidanyl-heptan-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-4hnp:
Crystal structure of yeast 20S proteasome in complex with vinylketone carmaphycin analogue VNK1

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