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- ChemComp-JW1: {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JW1
NameName: {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid

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Chemical information

Composition
Formula: C11H16BNO4 / Number of atoms: 33 / Formula weight: 237.06 / Formal charge: 0
Others

5tg4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TG4
History
Create componentSep 28, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / 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 12.01c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
CACTVS 3.385CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O
OpenEye OEToolkits 2.0.6B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O
OpenEye OEToolkits 2.0.6B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O

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InChI

InChI 1.03InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)

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InChIKey

InChI 1.03CWLNHPXWZRALFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
OpenEye OEToolkits 2.0.6[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-5tg4:
OXA-24/40 in Complex with Boronic Acid BA16

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