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- ChemComp-7D7: [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol -

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Basic information

EntryDatabase: PDB chemical components / ID: 7D7
NameName: [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol
Synonyms: OXETANOCIN

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Chemical information

Composition
Formula: C10H13N5O3 / Number of atoms: 31 / Formula weight: 251.242 / Formal charge: 0
Others

5tk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7D7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TK9
History
Create componentOct 7, 2016
Initial releaseNov 16, 2016
Modify synonymsJun 5, 2020
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

ACDLabs 12.01O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3CO
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)CO)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1

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InChIKey

InChI 1.03LMJVXGOFWKVXAW-OXOINMOOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol
OpenEye OEToolkits 2.0.6[(2~{R},3~{R},4~{S})-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol

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PDB entries

Showing all 1 items

PDB-5tk9:
Structure of the HD-domain phosphohydrolase OxsA with Oxetanocin-A bound

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