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- ChemComp-8LE: [[(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: 8LE
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-methyl-2-oxidanyl-propanoate

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Chemical information

Composition
Formula: C14H20N5O9P / Number of atoms: 49 / Formula weight: 433.31 / Formal charge: 0
Others

5n43
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8LE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N43
History
Create componentFeb 9, 2017
Initial releaseAug 28, 2019
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 3.385CC(C)(O)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)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H20N5O9P/c1-14(2,23)13(22)28-29(24,25)26-3-6-8(20)9(21)12(27-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21,23H,3H2,1-2H3,(H,24,25)(H2,15,16,17)/t6-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03WJCYMTFWIDDQPQ-WOUKDFQISA-N

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PDB entries

Showing all 3 items

PDB-6hdw:
Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in the postadenylation state in complex with 2-HIB-AMP

PDB-6he0:
Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA in the thioesterfication state

PDB-6he2:
Crystal structure of an open conformation of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA

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