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- ChemComp-OV2: N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylhep... -

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Basic information

EntryDatabase: PDB chemical components / ID: OV2
NameName: N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
Synonyms: Carmaphycin A analogue, bound from

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BIRD information

TypePeptide-like / Inhibitor
Details
  • epoxyketone carmaphycin analogue 3, bound form
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H52N4O6 / Number of atoms: 89 / Formula weight: 528.725 / Formal charge: 0
Others

4hrc

6NA

VAL

QMM

04D

Type: peptide-like / PDB classification: HETAIN / Three letter code: OV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HRC / Subcomponent: 6NA, VAL, QMM, 04D
History
Create componentDec 10, 2012
Initial releaseJan 29, 2014
Modify synonymsMar 13, 2021
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(CO)C)CC(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)[CH](C)CO
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)CO)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@H](C)CO
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)CO)O

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InChI

InChI 1.03InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1

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InChIKey

InChI 1.03GCNGDQPTMQHXBF-SHYPXNFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
OpenEye OEToolkits 1.7.6(2S)-N-[(2R,3S,4S)-2,6-dimethyl-1,3-bis(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-4hrc:
Crystal structure of yeast 20S proteasome in complex with epoxyketone carmaphycin analogue 3

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