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- ChemComp-OV1: N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OV1
NameName: N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide
Synonyms: Carmaphycin A, bound form

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BIRD information

TypePeptide-like / Inhibitor
Details
  • Carmaphycin A, bound form
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C25H49N3O6S / Number of atoms: 84 / Formula weight: 519.738 / Formal charge: 0
Others

4hrd

6NA

VAL

SME

04D

Type: peptide-like / PDB classification: HETAIN / Three letter code: OV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HRD / Subcomponent: 6NA, VAL, SME, 04D
History
Create componentDec 10, 2012
Initial releaseJan 29, 2014
Modify synonymsMar 13, 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=C(NC(C(=O)NC(CC(C)C)C(O)C(C)CO)CCS(=O)C)C(NC(=O)CCCCC)C(C)C
CACTVS 3.370CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CC[S](C)=O)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(CCS(=O)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](CC[S@@](C)=O)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](CC[S@](=O)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/C25H49N3O6S/c1-8-9-10-11-21(30)28-22(17(4)5)25(33)26-19(12-13-35(7)34)24(32)27-20(14-16(2)3)23(31)18(6)15-29/h16-20,22-23,29,31H,8-15H2,1-7H3,(H,26,33)(H,27,32)(H,28,30)/t18-,19+,20+,22+,23+,35-/m1/s1

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InChIKey

InChI 1.03LBVOFIKOXKWSTC-WFKZTUFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide
OpenEye OEToolkits 1.7.6N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-[(R)-methylsulfinyl]-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide

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PDB entries

Showing all 1 items

PDB-4hrd:
Crystal structure of yeast 20S proteasome in complex with the natural product carmaphycin A

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