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- ChemComp-NV7: 1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine -

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Basic information

EntryDatabase: PDB chemical components / ID: NV7
NameName: 1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine

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Chemical information

Composition
Formula: C10H16N2O3S / Number of atoms: 32 / Formula weight: 244.311 / Formal charge: 0
Others

5qr5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QR5
History
Create componentMay 28, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / 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

ACDLabs 12.01N2(CCN(Cc1occc1)CC2)S(C)(=O)=O
CACTVS 3.385C[S](=O)(=O)N1CCN(CC1)Cc2occc2
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCN(CC1)Cc2ccco2

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)N1CCN(CC1)Cc2occc2
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCN(CC1)Cc2ccco2

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InChI

InChI 1.03InChI=1S/C10H16N2O3S/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10/h2-3,8H,4-7,9H2,1H3

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InChIKey

InChI 1.03GATWUHAFAYSJAM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine
OpenEye OEToolkits 2.0.61-(furan-2-ylmethyl)-4-methylsulfonyl-piperazine

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PDB entries

Showing all 3 items

PDB-5qr5:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2241115980

PDB-5rww:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2241115980

PDB-5s63:
Tubulin-Z2241115980-complex

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