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- ChemComp-WW0: 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WW0
NameName: 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide

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Chemical information

Composition
Formula: C12H16N4O2 / Number of atoms: 34 / Formula weight: 248.281 / Formal charge: 0
Others

7fr0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WW0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FR0
History
Create componentOct 21, 2022
Initial releaseNov 9, 2022
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 12.01CCC(CC)NC(=O)c1ccnc2[NH]c(O)nc12
CACTVS 3.385CCC(CC)NC(=O)c1ccnc2[nH]c(O)nc12
OpenEye OEToolkits 2.0.7CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O

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SMILES CANONICAL

CACTVS 3.385CCC(CC)NC(=O)c1ccnc2[nH]c(O)nc12
OpenEye OEToolkits 2.0.7CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O

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InChI

InChI 1.06InChI=1S/C12H16N4O2/c1-3-7(4-2)14-11(17)8-5-6-13-10-9(8)15-12(18)16-10/h5-7H,3-4H2,1-2H3,(H,14,17)(H2,13,15,16,18)

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InChIKey

InChI 1.06YCKAXCQPMUENML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
OpenEye OEToolkits 2.0.72-oxidanyl-~{N}-pentan-3-yl-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-7fr0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452

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