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- ChemComp-CB6: (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: CB6
NameName: (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C17H18O6S / Number of atoms: 42 / Formula weight: 350.386 / Formal charge: 0
Others

2wks

Type: non-polymer / PDB classification: HETAIN / Three letter code: CB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WKS
History
Create componentJun 17, 2009
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

ACDLabs 10.04O=C(O)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3
CACTVS 3.352Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C(O)=O)cc2c1
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.352Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1

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InChIKey

InChI 1.03BNUWPGVZRDEWEX-ISTRZQFTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.6.1(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2wks:
Structure of Helicobacter pylori Type II Dehydroquinase with a new carbasugar-thiophene inhibitor.

PDB-2y71:
Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-1,4,5-trihydroxy-3-((5-methylbenzo(b) thiophen-2-yl)methoxy)cyclohex-2-enecarboxylate

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