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- ChemComp-3UO: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UO
NameName: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide

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Chemical information

Composition
Formula: C16H16N4O3 / Number of atoms: 39 / Formula weight: 312.323 / Formal charge: 0
Others

4rpr
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RPR
History
Create componentNov 5, 2014
Initial releaseFeb 3, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3
CACTVS 3.385COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3

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SMILES CANONICAL

CACTVS 3.385COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3

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InChI

InChI 1.03InChI=1S/C16H16N4O3/c1-23-13-5-6-17-9-12(13)19-16(22)11-4-7-18-14(8-11)20-15(21)10-2-3-10/h4-10H,2-3H2,1H3,(H,19,22)(H,18,20,21)

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InChIKey

InChI 1.03NZMAVPMPPORZNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
OpenEye OEToolkits 1.7.62-(cyclopropylcarbonylamino)-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5f94:
Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide

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