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- ChemComp-O0Q: ~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: O0Q
NameName: ~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide

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Chemical information

Composition
Formula: C13H14N4O / Number of atoms: 32 / Formula weight: 242.276 / Formal charge: 0
Others

6txr

Type: non-polymer / PDB classification: HETAIN / Three letter code: O0Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TXR
History
Create componentJan 14, 2020
Initial releaseJul 15, 2020
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 3.385O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35
OpenEye OEToolkits 2.0.7c1cn(nn1)CCNC(=O)C23C4C5C2C6C5C4C36

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SMILES CANONICAL

CACTVS 3.385O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35
OpenEye OEToolkits 2.0.7c1cn(nn1)CCNC(=O)C23C4C5C2C6C5C4C36

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InChI

InChI 1.03InChI=1S/C13H14N4O/c18-12(14-1-3-17-4-2-15-16-17)13-9-6-5-7(9)11(13)8(5)10(6)13/h2,4-11H,1,3H2,(H,14,18)/t5-,6+,7-,8+,9+,10-,11+,13+

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InChIKey

InChI 1.03OEUPRBXQNJLJSP-NFVYEKIASA-N

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PDB entries

Showing all 1 items

PDB-6txr:
Structural insights into cubane-modified aptamer recognition of a malaria biomarker

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