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- ChemComp-ZJW: N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZJW
NameName: N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C17H24N6O2S / Number of atoms: 50 / Formula weight: 376.476 / Formal charge: 0
Others

7fuy

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FUY
History
Create componentMar 14, 2023
Initial releaseMar 29, 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 12.01Cc1ccc(s1)C(=O)N1CCN(CC1)C(=O)NCCn1cnnc1CC
CACTVS 3.385CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
OpenEye OEToolkits 2.0.7CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C

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SMILES CANONICAL

CACTVS 3.385CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
OpenEye OEToolkits 2.0.7CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C

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InChI

InChI 1.06InChI=1S/C17H24N6O2S/c1-3-15-20-19-12-23(15)7-6-18-17(25)22-10-8-21(9-11-22)16(24)14-5-4-13(2)26-14/h4-5,12H,3,6-11H2,1-2H3,(H,18,25)

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InChIKey

InChI 1.06NDWRURYPGARNEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophen-2-yl)carbonyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fuy:
PanDDA analysis group deposition -- PHIP in complex with Z1284554279

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