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- ChemComp-4IW: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4IW
NameName: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)

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Chemical information

Composition
Formula: C12H22O10Se2 / Number of atoms: 46 / Formula weight: 484.217 / Formal charge: 0
Others

7rdo

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4IW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RDO
History
Create componentJul 12, 2021
Initial releaseJul 13, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
CACTVS 3.385OC[CH]1O[CH]([Se][Se][CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)[Se][Se]C2C(C(C(C(O2)CO)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H]([Se][Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[Se][Se][C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1

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InChIKey

InChI 1.03YPCORAJAZUQWFF-ZFDCCPEWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]diselanyl]oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-7rdo:
Crystal structure of human galectin-3 CRD in complex with diselenodigalactoside

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