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- ChemComp-JGP: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: JGP
NameName: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone

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Chemical information

Composition
Formula: C14H17NO3 / Number of atoms: 35 / Formula weight: 247.29 / Formal charge: 0
Others

5qdz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QDZ
History
Create componentSep 10, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / NMRShiftDB / PubChem / SureChEMBL / 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 12.01C1N(CCCCC1)C(c3ccc2OCOc2c3)=O
CACTVS 3.385O=C(N1CCCCCC1)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)N3CCCCCC3)OCO2

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCCCCC1)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)N3CCCCCC3)OCO2

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InChI

InChI 1.03InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2

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InChIKey

InChI 1.03ABPXISKFLMGPJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
OpenEye OEToolkits 2.0.6azepan-1-yl(1,3-benzodioxol-5-yl)methanone

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PDB entries

Showing all 6 items

PDB-5qdz:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a

PDB-5qol:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000435a

PDB-5rea:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226

PDB-5soh:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z31432226

PDB-7hnn:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z31432226

PDB-7i2r:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z31432226 (DNV2_NS5A-x0759)

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