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- ChemComp-2WG: 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WG
NameName: 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C15H15N5O3 / Number of atoms: 38 / Formula weight: 313.311 / Formal charge: 0
Others

4ptg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2WG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PTG
History
Create componentMar 11, 2014
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(Nc1nccc(c1)c2nc(OC)c(cn2)C(=O)N)C3CC3
CACTVS 3.385COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N

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InChI

InChI 1.03InChI=1S/C15H15N5O3/c1-23-15-10(12(16)21)7-18-13(20-15)9-4-5-17-11(6-9)19-14(22)8-2-3-8/h4-8H,2-3H2,1H3,(H2,16,21)(H,17,19,22)

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InChIKey

InChI 1.03FGIRBKPXCMZGGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.62-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4ptg:
Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b

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