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- ChemComp-J4W: tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: J4W
NameName: tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate

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Chemical information

Composition
Formula: C12H16BNO4 / Number of atoms: 34 / Formula weight: 249.071 / Formal charge: 0
Others

5tg6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TG6
History
Create componentSep 28, 2016
Initial releaseJan 11, 2017
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 12.01O=C(Nc1cc2c(cc1)COB2O)OC(C)(C)C
CACTVS 3.385CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CO1)NC(=O)OC(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CO1)NC(=O)OC(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)

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InChIKey

InChI 1.03PHTYIDJNPFQYPQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbamate

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PDB entries

Showing all 1 items

PDB-5tg6:
OXA-24/40 in Complex with Boronic Acid BA4

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