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- ChemComp-3BH: (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BH
NameName: (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms: 8-aminoadenosine

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Chemical information

Composition
Formula: C10H14N6O4 / Number of atoms: 34 / Formula weight: 282.256 / Formal charge: 0
Others

3fzh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FZH
History
Create componentJan 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04n2c1c(ncnc1n(c2N)C3OC(C(O)C3O)CO)N
CACTVS 3.341Nc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)N)C3C(C(C(O3)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03DVGWFQILDUEEGX-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-aminoadenosine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 3 items

PDB-3fzh:
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors

PDB-6dfm:
Crystal structure of human GRP78 in complex with 8-aminoadenosine

PDB-8d1q:
Crystal structure of Plasmodium falciparum GRP78-NBD in complex with 8-Aminoadenosine

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