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- ChemComp-3R9: (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3R9
NameName: (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

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Chemical information

Composition
Formula: C7H11NO2S3 / Number of atoms: 24 / Formula weight: 237.363 / Formal charge: 0
Others

4nq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3R9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NQ6
History
Create componentOct 13, 2014
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)CS
CACTVS 3.385OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
OpenEye OEToolkits 1.7.6C1C(N2C(S1)CSC2CS)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
OpenEye OEToolkits 1.7.6C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1

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InChIKey

InChI 1.03ZTWVMVSSSBGFHH-NGJCXOISSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-4nq6:
Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound L-CS319

PDB-5ev8:
Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor D-CS319

PDB-5evb:
Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-CS319

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