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- ChemComp-FYZ: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-yn... -

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Basic information

EntryDatabase: PDB chemical components / ID: FYZ
NameName: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol

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Chemical information

Composition
Formula: C21H22O6 / Number of atoms: 49 / Formula weight: 370.396 / Formal charge: 0
Others

4av5

Type: non-polymer / PDB classification: HETAIN / Three letter code: FYZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AV5
History
Create componentMay 23, 2012
Other modificationJun 14, 2012
Other modificationJun 18, 2012
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 12.01C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
CACTVS 3.385OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1

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InChIKey

InChI 1.03UEPMXFZVTJIHES-MJCUULBUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(biphenyl-4-yl)prop-2-yn-1-yl alpha-D-mannopyranoside
OpenEye OEToolkits 1.9.2(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-4av5:
Structure of a triclinic crystal of the FimH lectin domain in complex with a propynyl biphenyl alpha-D-mannoside, at 1.4 A resolution

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