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- ChemComp-NZI: [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: NZI
NameName: [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

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Chemical information

Composition
Formula: C12H17N2O13P3 / Number of atoms: 47 / Formula weight: 490.19 / Formal charge: 0
Others

5oxj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OXJ
History
Create componentSep 11, 2017
Initial releaseNov 29, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.6c1ccc2c(c1)NC(=O)N2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3ccccc23
OpenEye OEToolkits 2.0.6c1ccc2c(c1)NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C12H17N2O13P3/c15-9-5-11(14-8-4-2-1-3-7(8)13-12(14)16)25-10(9)6-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-4,9-11,15H,5-6H2,(H,13,16)(H,20,21)(H,22,23)(H2,17,18,19)/t9-,10+,11+/m0/s1

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InChIKey

InChI 1.03OMCWLYQAPHJDBD-HBNTYKKESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5oxj:
Crystal structure of KlenTaq mutant M747K in a closed ternary complex with a O6-MeG:BenziTP base pair

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