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- ChemComp-6U4: [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6U4
NameName: [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms: 2-oxo-dATP

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Chemical information

Composition
Formula: C10H16N5O13P3 / Number of atoms: 47 / Formula weight: 507.181 / Formal charge: 0
Others

5ghj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6U4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GHJ
History
Create componentJun 24, 2016
Other modificationJun 24, 2016
Initial releaseJan 4, 2017
Other modificationSep 6, 2019
Other modificationSep 17, 2019
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 3.385NC1=C2N=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1
OpenEye OEToolkits 2.0.5C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C2=NC(=O)N1
OpenEye OEToolkits 2.0.5C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03UOACBPRDWRDEHJ-KVQBGUIXSA-N

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PDB entries

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