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- ChemComp-UXA: ~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UXA
NameName: ~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide

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Chemical information

Composition
Formula: C11H11NO3 / Number of atoms: 26 / Formula weight: 205.21 / Formal charge: 0
Others

5rku

Type: non-polymer / PDB classification: HETAIN / Three letter code: UXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RKU
History
Create componentJun 3, 2020
Initial releaseJun 17, 2020
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 12.01c1(cc2c(cc1)OCO2)C(NC3CC3)=O
CACTVS 3.385O=C(NC1CC1)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)NC3CC3)OCO2

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SMILES CANONICAL

CACTVS 3.385O=C(NC1CC1)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)NC3CC3)OCO2

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InChI

InChI 1.03InChI=1S/C11H11NO3/c13-11(12-8-2-3-8)7-1-4-9-10(5-7)15-6-14-9/h1,4-5,8H,2-3,6H2,(H,12,13)

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InChIKey

InChI 1.03OUGQMSXIPFSZBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide
OpenEye OEToolkits 2.0.7~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide

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PDB entries

Showing all 3 items

PDB-5rku:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z32367954

PDB-7fsh:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z32367954

PDB-7h4h:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z32367954 (A71EV2A-x0853)

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