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- ChemComp-8PO: (2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8PO
NameName: (2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid
Synonyms: (R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid

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Chemical information

Composition
Formula: C12H15NO4S / Number of atoms: 33 / Formula weight: 269.317 / Formal charge: 0
Others

5y6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8PO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y6E
History
Create componentAug 24, 2017
Initial releaseJan 24, 2018
Modify synonymsMar 1, 2021
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 3.385C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1
OpenEye OEToolkits 2.0.6C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1

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InChIKey

InChI 1.03XFVAHOYBWXJSDW-GMSGAONNSA-N

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PDB entries

Showing all 1 items

PDB-5y6e:
VIM-2 metallo-beta-lactamase in complex with (R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid (compound 12)

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