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- ChemComp-8QN: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QN
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate

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Chemical information

Composition
Formula: C14H21N6O9P / Number of atoms: 51 / Formula weight: 448.325 / Formal charge: 0
Others

5n9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N9X
History
Create componentFeb 27, 2017
Other modificationFeb 27, 2017
Initial releaseJul 26, 2017
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 3.385C[CH](O)[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)O

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InChI

InChI 1.03InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1

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InChIKey

InChI 1.03YYBNSQASHCKPHX-DWVDDHQFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate

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PDB entries

Showing all 1 items

PDB-5n9x:
Structure of adenylation domain THR1 involved in the biosynthesis of 4-chlorothreonine in Streptomyces SP.OH-5093, ligand bound structure

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