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- ChemComp-7D4: [[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7D4
NameName: [[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms: oxetanocin A triphosphate

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Chemical information

Composition
Formula: C10H16N5O12P3 / Number of atoms: 46 / Formula weight: 491.182 / Formal charge: 0
Others

5tk7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7D4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TK7
History
Create componentOct 7, 2016
Initial releaseNov 16, 2016
Modify synonymsMar 1, 2021
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 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3CO
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3CO
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N

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InChI

InChI 1.03InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1

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InChIKey

InChI 1.03QPXUYEBFFPGHRP-OXOINMOOSA-N

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PDB entries

Showing all 1 items

PDB-5tk7:
Structure of the HD-domain phosphohydrolase OxsA with Oxetanocin-A triphosphate bound

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