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- ChemComp-9K9: 2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxote... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9K9
NameName: 2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one

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Chemical information

Composition
Formula: C10H12N5O7P / Number of atoms: 35 / Formula weight: 345.205 / Formal charge: 0
Others

5zsl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9K9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZSL
History
Create componentMay 19, 2018
Modify model coordinates codeOct 12, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / 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

ACDLabs 12.01O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH]4O[P](O)(=O)O[CH]34)c2N1
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C4C(C(O3)CO)OP(=O)(O4)O)NC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34)c2N1
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03UASRYODFRYWBRC-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 2.0.69-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-6-(hydroxymethyl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-azanyl-3~{H}-purin-6-one

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PDB entries

Showing all 2 items

PDB-5zsl:
Crystal structure of monkey TLR7 in complex with GGUUGG

PDB-5zsm:
Crystal structure of monkey TLR7 in complex with GGUCCC

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