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- ChemComp-CB8: (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(T... -

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Basic information

EntryDatabase: PDB chemical components / ID: CB8
NameName: (1R,4S,5R)-3-(benzo[B]thiophen-2-yl)methoxy-1,4,5-trihydroxy-2-(thien-2-yl)methylcyclohex-2-en-1-carboxylate

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Chemical information

Composition
Formula: C21H20O6S2 / Number of atoms: 49 / Formula weight: 432.51 / Formal charge: 0
Others

2y77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y77
History
Create componentJan 21, 2011
Modify nameFeb 4, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cc(s2)COC3=C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4

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SMILES CANONICAL

CACTVS 3.352O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4sccc4
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)(C(=O)O)O)Cc4cccs4

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InChI

InChI 1.03InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1

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InChIKey

InChI 1.03ILDPLWRWUROBLZ-PLMTUMEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2y77:
Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate

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