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- ChemComp-VSZ: Cystargolide A (bound) -

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Basic information

EntryDatabase: PDB chemical components / ID: VSZ
NameName: Cystargolide A (bound)
Synonyms: (2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid

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Chemical information

Composition
Formula: C18H32N2O6 / Number of atoms: 58 / Formula weight: 372.456 / Formal charge: 0
Others

8olr

V08

VAL

ILE

Type: non-polymer / PDB classification: HETAIN / Three letter code: VSZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OLR / Subcomponent: V08, VAL, ILE
History
Create componentMar 31, 2023
Modify nameNov 1, 2023
Modify subcomponent listNov 2, 2023
Initial releaseDec 6, 2023
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[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C=O)C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](C=O)C(C)C)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C=O)C(C)C)O

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InChI

InChI 1.06InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1

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InChIKey

InChI 1.06NPCIMWWVLQVJPA-YYFQZIEXSA-N

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PDB entries

Showing all 5 items

PDB-8oll:
Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.7 A resolution

PDB-8olr:
Structure of yeast 20S proteasome in complex with the natural product beta-lactone inhibitor Cystargolide A

PDB-8r03:
Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.0 A resolution

PDB-8r04:
Structure of Staphylococcus aureus ClpP Bound to the Covalent Active Site Inhibitor Cystargolide A

PDB-8r05:
Photorhabdus lamondii ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.5 A resolution

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