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- ChemComp-6VC: ~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VC
NameName: ~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide
Synonyms: Dihydroeponemycin bound form

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Chemical information

Composition
Formula: C20H40N2O6 / Number of atoms: 68 / Formula weight: 404.541 / Formal charge: 0
Others

5lf1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LF1
History
Create componentJul 5, 2016
Initial releaseAug 17, 2016
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

CACTVS 3.385CC(C)CCCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)[CH](O)[C](C)(O)CO
OpenEye OEToolkits 2.0.5CC(C)CCCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C(C)(CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)(O)CO
OpenEye OEToolkits 2.0.5CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H]([C@](C)(CO)O)O

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InChI

InChI 1.03InChI=1S/C20H40N2O6/c1-13(2)8-6-7-9-17(25)21-16(11-23)19(27)22-15(10-14(3)4)18(26)20(5,28)12-24/h13-16,18,23-24,26,28H,6-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16-,18+,20-/m0/s1

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InChIKey

InChI 1.03FMSNRWQINDLCNQ-YTXYEVPYSA-N

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PDB entries

Showing all 1 items

PDB-5lf1:
Human 20S proteasome complex with Dihydroeponemycin at 2.0 Angstrom

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