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- ChemComp-BIY: (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BIY
NameName: (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid

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Chemical information

Composition
Formula: C8H11NO4S / Number of atoms: 25 / Formula weight: 217.242 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: BIY / Ideal coordinates details: Corina
History
Create componentJun 4, 2009
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(O)C=1SC(C)(C)C(C(=O)O)NC=1
CACTVS 3.352CC1(C)SC(=CN[CH]1C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC1(C(NC=C(S1)C(=O)O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)SC(=CN[C@H]1C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC1([C@@H](NC=C(S1)C(=O)O)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C8H11NO4S/c1-8(2)5(7(12)13)9-3-4(14-8)6(10)11/h3,5,9H,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1

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InChIKey

InChI 1.03VSZLPINYHQLOJH-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid
OpenEye OEToolkits 1.6.1(5S)-6,6-dimethyl-4,5-dihydro-1,4-thiazine-2,5-dicarboxylic acid

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PDB entries

Showing all 2 items

PDB-2wk0:
Crystal structure of the class A beta-lactamase BS3 inhibited by 6- beta-iodopenicillanate.

PDB-2wke:
Crystal structure of the Actinomadura R39 DD-peptidase inhibited by 6- beta-iodopenicillanate.

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