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- ChemComp-6R9: [[(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: 6R9
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate

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Chemical information

Composition
Formula: C12H16N5O8P / Number of atoms: 42 / Formula weight: 389.258 / Formal charge: 0
Others

5k8f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K8F
History
Create componentMay 31, 2016
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / 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

CACTVS 3.385CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.5CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.5CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03UBPVOHPZRZIJHM-WOUKDFQISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate

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PDB entries

Showing all 6 items

PDB-5k8f:
Crystal structure of Acetyl-CoA Synthetase in complex with ATP and Acetyl-AMP from Cryptococcus neoformans H99

PDB-7l4g:
Crystal Structure of Acetyl-CoA synthetase in complex with acetyl adenylate from Cryptococcus neoformans H99

PDB-8biq:
Crystal structure of acyl-COA synthetase from Metallosphaera sedula in complex with acetyl-AMP

PDB-8bit:
Crystal structure of acyl-CoA synthetase from Metallosphaera sedula in complex with Coenzyme A and acetyl-AMP

PDB-8rpl:
AMP-forming acetyl-CoA synthetase from Chloroflexota bacterium with bound acetyl AMP

PDB-8rwj:
cryoEM structure of Acs1 filament determined by FilamentID

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