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- ChemComp-JPE: [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: JPE
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate

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Chemical information

Composition
Formula: C18H22N8O8S / Number of atoms: 57 / Formula weight: 510.481 / Formal charge: 0
Others

6r1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JPE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R1O
History
Create componentMar 14, 2019
Initial releaseJan 22, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 3.385N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4
OpenEye OEToolkits 2.0.7c1cc(cnc1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)C(CO)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)c4cccnc4
OpenEye OEToolkits 2.0.7c1cc(cnc1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N

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InChI

InChI 1.03InChI=1S/C18H22N8O8S/c19-9(5-27)17(30)25-35(31,32)33-6-10-12(28)13(29)18(34-10)26-7-22-11-14(20)23-15(24-16(11)26)8-2-1-3-21-4-8/h1-4,7,9-10,12-13,18,27-29H,5-6,19H2,(H,25,30)(H2,20,23,24)/t9-,10+,12+,13+,18+/m0/s1

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InChIKey

InChI 1.03AJLUWRJYNKUFKX-OBXKABKQSA-N

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PDB entries

Showing all 1 items

PDB-6r1o:
Crystal structure of E. coli seryl-tRNA synthetase complexed to a seryl sulfamoyl adenosine derivative

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