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- ChemComp-DVZ: [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsul... -

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Basic information

EntryDatabase: PDB chemical components / ID: DVZ
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

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Chemical information

Composition
Formula: C12H15N8O5S / Number of atoms: 41 / Formula weight: 383.363 / Formal charge: 1
Others

6fn5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FN5
History
Create componentFeb 2, 2018
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / PubChem / 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(SCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCC(=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(SCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCC(=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/C12H14N8O5S/c13-9-6-10(16-3-15-9)20(12(18-6)26-2-5(21)22)11-8(24)7(23)4(25-11)1-17-19-14/h3-4,7-8,11,14,23-24H,1-2H2,(H2-,13,15,16,21,22)/p+1/t4-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03RRIQOKBBNNBIPL-TZQXKBMNSA-O

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PDB entries

Showing all 1 items

PDB-6fn5:
Crystal structure of ERK2 in complex with an adenosine derivative

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