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- ChemComp-SDL: 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: SDL
NameName: 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione
Synonyms: Loxoribine

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Chemical information

Composition
Formula: C13H17N5O6 / Number of atoms: 41 / Formula weight: 339.304 / Formal charge: 0
Others

5gmg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SDL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GMG
History
Create componentJul 26, 2016
Initial releaseNov 2, 2016
Modify synonymsMar 1, 2021
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

CACTVS 3.385NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1
OpenEye OEToolkits 2.0.5C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1
OpenEye OEToolkits 2.0.5C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

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InChI

InChI 1.03InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03VDCRFBBZFHHYGT-IOSLPCCCSA-N

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PDB entries

Showing all 1 items

PDB-5gmg:
Crystal structure of monkey TLR7 in complex with loxoribine and polyU

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