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- ChemComp-NWX: [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: NWX
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Synonyms: Remdesivir triphosphate

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Chemical information

Composition
Formula: C12H16N5O13P3 / Number of atoms: 49 / Formula weight: 531.202 / Formal charge: 0
Others

7uo4

Type: non-polymer / PDB classification: HETAIN / Three letter code: NWX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UO4
History
Create componentApr 13, 2022
Modify synonymsApr 15, 2022
Initial releaseNov 30, 2022
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 3.385Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
OpenEye OEToolkits 2.0.7c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N
OpenEye OEToolkits 2.0.7c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N

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InChI

InChI 1.03InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1

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InChIKey

InChI 1.03DFVPCNAMNAPBCX-LTGWCKQJSA-N

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PDB entries

Showing all 1 items

PDB-7uo4:
SARS-CoV-2 replication-transcription complex bound to Remdesivir triphosphate, in a pre-catalytic state

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