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- ChemComp-BZ5: (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ5
NameName: (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C16H16O6S / Number of atoms: 39 / Formula weight: 336.36 / Formal charge: 0
Others

4b6q

Type: non-polymer / PDB classification: HETAIN / Three letter code: BZ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B6Q
History
Create componentAug 14, 2012
Initial releaseDec 14, 2012
Modify nameJul 17, 2013
Modify descriptorSep 5, 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)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3
CACTVS 3.385O[CH]1C[C](O)([CH](Cc2ccc3sccc3c2)C(=O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc2c(ccs2)cc1CC3C(=O)C(C(CC3(C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1C[C@@](O)([C@@H](Cc2ccc3sccc3c2)C(=O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc2c(ccs2)cc1C[C@H]3C(=O)[C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1

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InChIKey

InChI 1.03WFQJMZIPFQUOBR-FJXFWJLJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.9.2(1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4b6q:
Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2R)-2-(benzothiophen-5-yl)methyl-3-dehydroquinic acid

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