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- ChemComp-Y44: N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y44
NameName: N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C16H18N4O2S / Number of atoms: 41 / Formula weight: 330.405 / Formal charge: 0
Others

5s9d

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S9D
History
Create componentFeb 3, 2021
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
CACTVS 3.385O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

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InChI

InChI 1.03InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)

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InChIKey

InChI 1.03QWTHOPVYVVYMKH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(pyridin-3-ylmethyl)-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5s9d:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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