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- ChemComp-2WE: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WE
NameName: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C14H14N4O3S / Number of atoms: 36 / Formula weight: 318.351 / Formal charge: 0
Others

4ptc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2WE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PTC
History
Create componentMar 11, 2014
Initial releaseApr 8, 2015
Modify formulaFeb 13, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / 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

CACTVS 3.385COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 2.0.7COc1c(sc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 2.0.7COc1c(sc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N

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InChI

InChI 1.03InChI=1S/C14H14N4O3S/c1-21-13-10(11(15)19)22-14(18-13)8-4-5-16-9(6-8)17-12(20)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,19)(H,16,17,20)

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InChIKey

InChI 1.03CYADPSMQNARVII-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4ptc:
Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b

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