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- ChemComp-W0U: [(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: W0U
NameName: [(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid

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Chemical information

Composition
Formula: C14H22N7O7P / Number of atoms: 51 / Formula weight: 431.341 / Formal charge: 0
Others

8ou8

Type: non-polymer / PDB classification: HETAIN / Three letter code: W0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OU8
History
Create componentApr 24, 2023
Initial releaseJul 12, 2023
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)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CC(C(C(=O)NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@H](N)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)N)O

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InChI

InChI 1.06InChI=1S/C14H22N7O7P/c1-6(22)9(15)13(24)20-29(25,26)27-3-7-2-8(23)14(28-7)21-5-19-10-11(16)17-4-18-12(10)21/h4-9,14,22-23H,2-3,15H2,1H3,(H2,16,17,18)(H2,20,24,25,26)/t6-,7-,8-,9-,14+/m0/s1

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InChIKey

InChI 1.06ATWLNPAQYPTPKC-UDFANUMJSA-N

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PDB entries

Showing all 1 items

PDB-8ou8:
Crystal structure of E. coli threonyl tRNA synthetase in complex with a TM84 analogue

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