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- ChemComp-F86: [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: F86
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]methyl dihydrogen phosphate
Synonyms: Remdesivir, bound form

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Chemical information

Composition
Formula: C12H14N5O7P / Number of atoms: 39 / Formula weight: 371.243 / Formal charge: 0
Others

7bv2

Type: non-polymer / PDB classification: HETAD / Three letter code: F86 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BV2
History
Create componentApr 14, 2020
Initial releaseApr 22, 2020
Modify synonymsOct 5, 2020
Modify leaving atom flagOct 5, 2022
External linksUniChem / ChemSpider / ChEBI / PubChem / SureChEMBL / 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 12.01OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21
CACTVS 3.385Nc1ncnn2c1ccc2[C]3(O[CH](CO[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)O)O)O)C#N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[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)O)O)O)C#N

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InChI

InChI 1.06InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1

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InChIKey

InChI 1.06ZBHOHJWLOOFLMW-LTGWCKQJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(2R,3S,4R,5R)-5-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 2.0.7[(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]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-21tl:
Enterovirus 71 Polymerase Elongation Complex with a remdesivir nucleotide at product strand positions +1 (C1S5 form)

PDB-7bv2:
The nsp12-nsp7-nsp8 complex bound to the template-primer RNA and triphosphate form of Remdesivir(RTP)

PDB-8gwk:
SARS-CoV-2 RNA E-RTC complex with RMP-nsp9 and GMPPNP

PDB-9qro:
HINT1 complexed with GS-441524-MP

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