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- ChemComp-Y2J: 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2J
NameName: 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C13H18ClN3O4 / Number of atoms: 39 / Formula weight: 315.753 / Formal charge: 0
Others

5s93

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S93
History
Create componentJan 28, 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 12.01N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O
CACTVS 3.385COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
OpenEye OEToolkits 2.0.7COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl

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SMILES CANONICAL

CACTVS 3.385COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
OpenEye OEToolkits 2.0.7COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl

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InChI

InChI 1.03InChI=1S/C13H18ClN3O4/c1-20-9-4-15-13(19)17-7-5-16(6-8-17)12(18)10-2-3-11(14)21-10/h2-3H,4-9H2,1H3,(H,15,19)

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InChIKey

InChI 1.03VHIWNIAUJINVEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.74-(5-chloranylfuran-2-yl)carbonyl-~{N}-(2-methoxyethyl)piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5s93:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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