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- ChemComp-9BZ: (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9BZ
NameName: (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Synonyms: L-VC26

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Chemical information

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

5ewa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9BZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EWA
History
Create componentNov 20, 2015
Initial releaseJun 1, 2016
Modify synonymsMar 1, 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 3.385CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O
OpenEye OEToolkits 2.0.4CC1(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 2.0.4CC1([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-/m1/s1

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InChIKey

InChI 1.03IKSIYRPSHTUWIX-DSYKOEDSSA-N

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PDB entries

Showing all 1 items

PDB-5ewa:
Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor L-VC26

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