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- ChemComp-DU8: 3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: DU8
NameName: 3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

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Chemical information

Composition
Formula: C13H16N8O5S / Number of atoms: 43 / Formula weight: 396.382 / Formal charge: 0
Others

6fma

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DU8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FMA
History
Create componentJan 30, 2018
Initial releaseMar 13, 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 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N

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InChI

InChI 1.03InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03HSUVCMYSEUNGIN-JJNLEZRASA-N

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PDB entries

Showing all 1 items

PDB-6fma:
Crystal structure of ERK2 in complex with an adenosine derivative

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