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- ChemComp-XD9: (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRA... -

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Basic information

EntryDatabase: PDB chemical components / ID: XD9
NameName: (4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

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Chemical information

Composition
Formula: C12H14O5S / Number of atoms: 32 / Formula weight: 270.302 / Formal charge: 0
Others

2xd9

Type: non-polymer / PDB classification: HETAIN / Three letter code: XD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XD9
History
Create componentApr 30, 2010
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)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2
CACTVS 3.352CC=Cc1sc2[CH](O)[CH](O)C[C](O)(C(O)=O)c2c1
OpenEye OEToolkits 1.6.1CC=Cc1cc2c(s1)C(C(CC2(C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O)=O)c2c1
OpenEye OEToolkits 1.6.1C\C=C\c1cc2c(s1)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1

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InChIKey

InChI 1.03XBFFFFBWIVSOII-PJMUFDJCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
OpenEye OEToolkits 1.6.1(4R,6R,7S)-4,6,7-trihydroxy-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2xd9:
STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-4,6,7-Trihydroxy-2-((E)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid

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