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- ChemComp-NQ4: [[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQ4
NameName: [[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C9H16N3O12P3 / Number of atoms: 43 / Formula weight: 451.158 / Formal charge: 0
Others

6p1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P1X
History
Create componentMay 23, 2019
Initial releaseJul 24, 2019
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=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7C1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m1/s1

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InChIKey

InChI 1.03ARLKCWCREKRROD-SVRRBLITSA-N

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PDB entries

Showing all 1 items

PDB-6p1x:
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and L-ddCTP

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