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- ChemComp-C3H: 2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]su... -

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Basic information

EntryDatabase: PDB chemical components / ID: C3H
NameName: 2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid

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Chemical information

Composition
Formula: C12H24N2O4S / Number of atoms: 43 / Formula weight: 292.395 / Formal charge: 0
Others

6exs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EXS
History
Create componentNov 9, 2017
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385CCC[C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.6CCCC(C)(CCO)SCC(C(=O)NCC(=O)O)N

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SMILES CANONICAL

CACTVS 3.385CCC[C@@](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.6CCC[C@@](C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N

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InChI

InChI 1.03InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12-/m0/s1

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InChIKey

InChI 1.03FIKNGFBNGIHRJV-CABZTGNLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6exs:
Crystal structure of a POT family transporter in complex with thioalcohol conjugated peptide.

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