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- ChemComp-U2Y: {4-[ethyl(methyl)carbamoyl]phenyl}boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U2Y
NameName: {4-[ethyl(methyl)carbamoyl]phenyl}boronic acid

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Chemical information

Composition
Formula: C10H14BNO3 / Number of atoms: 29 / Formula weight: 207.034 / Formal charge: 0
Others

6wif

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WIF
History
Create componentApr 10, 2020
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / 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(C)(CC)C(=O)c1ccc(B(O)O)cc1
CACTVS 3.385CCN(C)C(=O)c1ccc(cc1)B(O)O
OpenEye OEToolkits 2.0.7B(c1ccc(cc1)C(=O)N(C)CC)(O)O

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SMILES CANONICAL

CACTVS 3.385CCN(C)C(=O)c1ccc(cc1)B(O)O
OpenEye OEToolkits 2.0.7B(c1ccc(cc1)C(=O)N(C)CC)(O)O

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InChI

InChI 1.03InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3

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InChIKey

InChI 1.03AWXVNEUNYSIXAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
OpenEye OEToolkits 2.0.7[4-[ethyl(methyl)carbamoyl]phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-6wif:
Class C beta-lactamase from Acinetobacter baumannii in complex with 4-(Ethyl(methyl)carbamoyl)phenyl boronic acid

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