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- ChemComp-8TW: (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8TW
NameName: (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid

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Chemical information

Composition
Formula: C7H8Cl2O4S / Number of atoms: 22 / Formula weight: 259.107 / Formal charge: 0
Others

5ndb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8TW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDB
History
Create componentMar 8, 2017
Initial releaseJan 17, 2018
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 3.385OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl
OpenEye OEToolkits 2.0.6C1=SC2C(C1C(=O)O)C(C2(Cl)Cl)(O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl
OpenEye OEToolkits 2.0.6C1=S[C@H]2[C@@H]([C@@H]1C(=O)O)C(C2(Cl)Cl)(O)O

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InChI

InChI 1.03InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1

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InChIKey

InChI 1.03CYWQDVFNRSXKKZ-JJYYJPOSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid

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PDB entries

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PDB-5ndb:
Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor

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