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- ChemComp-41K: (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 41K
NameName: (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

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Chemical information

Composition
Formula: C6H9NO4S / Number of atoms: 21 / Formula weight: 191.205 / Formal charge: 0
Others

4xkr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XKR
History
Create componentJan 13, 2015
Initial releaseFeb 11, 2015
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

ACDLabs 12.01O=C(O)C1(SCC(C(=O)O)N1)C
CACTVS 3.385C[C]1(N[CH](CS1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC1(NC(CS1)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2C[C@]1(N[C@@H](CS1)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1

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InChIKey

InChI 1.03JCAKCGQZNBEITC-BBIVZNJYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
OpenEye OEToolkits 1.9.2(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

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PDB entries

Showing all 4 items

PDB-4xkr:
Crystal structure of NikA from Staphylococcus aureus in complex with Ni-(L-His)(2-methyl-thiazolidine dicarboxylate) (co-crystallization with Ni(II) and CDdeltaHis medium supernatant)

PDB-5fep:
HydE from T. maritima in complex with (2R,4R)-MeTDA

PDB-5few:
HydE from T. maritima in complex with S-adenosyl-L-cysteine (final product)

PDB-8qml:
(2R,4R)-MeTDA bound HydE structure (control experiment)

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