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- ChemComp-8EB: [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8EB
NameName: [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate

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Chemical information

Composition
Formula: C10H15N5O9P2Se / Number of atoms: 42 / Formula weight: 490.162 / Formal charge: 0
Others

8ilh

DG

Type: DNA linking / PDB classification: ATOMN / One letter code: G / Three letter code: 8EB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ILH / Parent comp.: DG
History
Create componentMar 28, 2023
Initial releaseJan 10, 2024
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 3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 2.0.7c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)O)[SeH])O)NC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@]([SeH])(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)O)[SeH])O)NC(=NC2=O)N

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InChI

InChI 1.06InChI=1S/C10H15N5O9P2Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(21,27)24-25(18,19)20/h3-6,16H,1-2H2,(H,21,27)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,26+/m0/s1

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InChIKey

InChI 1.06XCFKPSIHHMJWLO-PDRQRWKTSA-N

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PDB entries

Showing all 1 items

PDB-8ilh:
The crystal structure of dG(Se-Sp)-DNA:Pol X product binary complex

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