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- ChemComp-T9O: (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: T9O
NameName: (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

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Chemical information

Composition
Formula: C15H25NO2S / Number of atoms: 44 / Formula weight: 283.43 / Formal charge: 0
Others

8hzu

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HZU
History
Create componentApr 20, 2023
Initial releaseDec 20, 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 3.385CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
OpenEye OEToolkits 2.0.7CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O

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SMILES CANONICAL

CACTVS 3.385CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O
OpenEye OEToolkits 2.0.7[H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O

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InChI

InChI 1.06InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1

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InChIKey

InChI 1.06HITMLPXCKXYULH-XLMABRIASA-N

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PDB entries

Showing all 1 items

PDB-8hzu:
Crystal structure of AtHPPD-XHD complex

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