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- ChemComp-VC2: (3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: VC2
NameName: (3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

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Chemical information

Composition
Formula: C9H15NO2S3 / Number of atoms: 30 / Formula weight: 265.416 / Formal charge: 0
Others

4nq7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NQ7
History
Create componentDec 6, 2013
Initial releaseNov 26, 2014
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)C1N2C(SCC2SC1(C)C)CS
CACTVS 3.385CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O
OpenEye OEToolkits 1.7.6CC1(C(N2C(S1)CSC2CS)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1

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InChIKey

InChI 1.03IKSIYRPSHTUWIX-XVMARJQXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
OpenEye OEToolkits 1.7.6(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5evd:
Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-VC26

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