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- ChemComp-QST: (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: QST
NameName: (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C10H17NO4S2 / Number of atoms: 34 / Formula weight: 279.376 / Formal charge: 0
Others

6zyq

Type: non-polymer / PDB classification: HETAIN / Three letter code: QST / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZYQ
History
Create componentAug 3, 2020
Initial releaseJan 20, 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

CACTVS 3.385CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1
OpenEye OEToolkits 2.0.7CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1
OpenEye OEToolkits 2.0.7CCOC(=O)[C@@]1(N[C@H](C(S1)(C)C)C(=O)O)CS

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InChI

InChI 1.03InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10+/m0/s1

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InChIKey

InChI 1.03PUOMKKVEJFJZFE-QUBYGPBYSA-N

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PDB entries

Showing all 4 items

PDB-6zyo:
Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine D-syn-1b

PDB-6zyq:
Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b

PDB-6zys:
Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b

PDB-7bj8:
Structure of L1 with 2-Mercaptomethyl-thiazolidine D-syn-1b

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