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- ChemComp-KON: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: KON
NameName: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

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Chemical information

Composition
Formula: C20H17F3IN3O4S / Number of atoms: 49 / Formula weight: 579.331 / Formal charge: 0
Others

6rzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KON / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RZM
History
Create componentJun 13, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385OC[CH]1O[CH](Sc2cccc(I)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)I)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](Sc2cccc(I)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)I)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O

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InChI

InChI 1.03InChI=1S/C20H17F3IN3O4S/c21-12-4-9(5-13(22)16(12)23)14-7-27(26-25-14)17-18(29)15(8-28)31-20(19(17)30)32-11-3-1-2-10(24)6-11/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20-/m1/s1

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InChIKey

InChI 1.03IJLSMJUIROKJFU-DABHTEOTSA-N

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PDB entries

Showing all 1 items

PDB-6rzm:
Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:5(Iodine)

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