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- ChemComp-U3E: 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3E
NameName: 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide

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Chemical information

Composition
Formula: C21H18N4O2 / Number of atoms: 45 / Formula weight: 358.393 / Formal charge: 0
Others

8djd

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DJD
History
Create componentAug 3, 2022
Initial releaseMar 22, 2023
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 12.01O=C(Nc1cc(ccn1)C(=O)Nc1cc(cnc1)c1ccccc1)C1CC1
CACTVS 3.385O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3)C4CC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(cnc2)NC(=O)c3ccnc(c3)NC(=O)C4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3)C4CC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(cnc2)NC(=O)c3ccnc(c3)NC(=O)C4CC4

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InChI

InChI 1.06InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-11-16(8-9-23-19)21(27)24-18-10-17(12-22-13-18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26)

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InChIKey

InChI 1.06PXMDNOCHJZJAFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
OpenEye OEToolkits 2.0.72-(cyclopropylcarbonylamino)-~{N}-(5-phenylpyridin-3-yl)pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-8djd:
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE

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