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- ChemComp-7XQ: (1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XQ
NameName: (1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol

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Chemical information

Composition
Formula: C12H16FN5O3 / Number of atoms: 37 / Formula weight: 297.286 / Formal charge: 0
Others

7x01

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7XQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X01
History
Create componentMar 2, 2022
Initial releaseAug 10, 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 3.385Nc1ncnc2n(cnc12)[CH]3[CH](O)[CH](O)[CH](CCO)[CH]3F
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(C3F)CCO)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3[C@H](O)[C@H](O)[C@@H](CCO)[C@H]3F
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]([C@H]3F)CCO)O)O)N

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InChI

InChI 1.03InChI=1S/C12H16FN5O3/c13-6-5(1-2-19)9(20)10(21)8(6)18-4-17-7-11(14)15-3-16-12(7)18/h3-6,8-10,19-21H,1-2H2,(H2,14,15,16)/t5-,6+,8+,9+,10-/m0/s1

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InChIKey

InChI 1.03BHBYBYPYUGVDDF-LUTUWXHWSA-N

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PDB entries

Showing all 1 items

PDB-7x01:
Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with inhibitor FHA

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