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- ChemComp-DA: 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DA
NameName: 2'-deoxyadenosine-5'-monophosphate
CommentdAMP*YM

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Chemical information

Composition
Formula: C10H14N5O6P / Number of atoms: 36 / Formula weight: 331.222 / Formal charge: 0
OthersType: DNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: DA
History
Create componentJan 25, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / 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 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03KHWCHTKSEGGWEX-RRKCRQDMSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-adenylic acid
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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Structural insights into cubane-modified aptamer recognition of a malaria biomarker

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