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- ChemComp-5N5: 5'-amino-5'-deoxyadenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5N5
NameName: 5'-amino-5'-deoxyadenosine

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Chemical information

Composition
Formula: C10H14N6O3 / Number of atoms: 33 / Formula weight: 266.257 / Formal charge: 0
Others

3v8q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V8Q
History
Create componentJan 6, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN)N
CACTVS 3.370NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN)O)O)N

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SMILES CANONICAL

CACTVS 3.370NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N

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InChI

InChI 1.03InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03GVSGUDGNTHCZHI-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-amino-5'-deoxyadenosine
OpenEye OEToolkits 1.7.6(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

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PDB entries

Showing all 3 items

PDB-3v8q:
Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-5'-deoxyadenosine

PDB-5isi:
Crystal structure of mouse CARM1 in complex with inhibitor SA0920 (5'-amino-5'-deoxyadenosine)

PDB-6c9q:
Mycobacterium tuberculosis adenosine kinase bound to 5'-aminoadenosine

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