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- ChemComp-SBQ: methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: SBQ
NameName: methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate

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Chemical information

Composition
Formula: C20H21ClO8 / Number of atoms: 50 / Formula weight: 424.829 / Formal charge: 0
Others

7ayn

Type: non-polymer / PDB classification: HETAIN / Three letter code: SBQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AYN
History
Create componentNov 13, 2020
Initial releaseDec 23, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385COC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(Cl)c2
OpenEye OEToolkits 2.0.7COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2
OpenEye OEToolkits 2.0.7COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)O[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/C20H21ClO8/c1-27-19(26)12-4-2-3-10(7-12)11-5-6-14(13(21)8-11)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1

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InChIKey

InChI 1.03PDLRSZVVAYSCAH-JGLNRKDHSA-N

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PDB entries

Showing all 1 items

PDB-7ayn:
Crystal structure of the lectin domain of the FimH variant Arg98Ala, in complex with Methyl 3-chloro-4-D-mannopyranosyloxy-3-biphenylcarboxylate

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