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- ChemComp-NKV: N-(2-methylpropanoyl)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: NKV
NameName: N-(2-methylpropanoyl)adenosine

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Chemical information

Composition
Formula: C14H19N5O5 / Number of atoms: 43 / Formula weight: 337.331 / Formal charge: 0
Others

6o7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O7F
History
Create componentMay 17, 2019
Initial releaseSep 9, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O
CACTVS 3.385CC(C)C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

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InChI

InChI 1.03InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1

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InChIKey

InChI 1.03RSLAEWMJDPSZPS-AKAIJSEGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-methylpropanoyl)adenosine
OpenEye OEToolkits 2.0.7~{N}-[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-6o7f:
Mycobacterium tuberculosis L-alanine dehydrogenase x-ray structure in complex with N6-isobutyl adenosine

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