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- ChemComp-RC4: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: RC4
NameName: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

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Chemical information

Composition
Formula: C16H18BN2O5 / Number of atoms: 42 / Formula weight: 329.136 / Formal charge: -1
Others

5lmd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RC4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LMD
History
Create componentAug 1, 2016
Initial releaseOct 19, 2016
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

CACTVS 3.385COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
OpenEye OEToolkits 2.0.5[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
OpenEye OEToolkits 2.0.5[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O

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InChI

InChI 1.03InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1

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InChIKey

InChI 1.03DMOTUOXBEBOMAL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

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PDB entries

Showing all 1 items

PDB-5lmd:
The crystal structure of hCA II in complex with a benzoxaborole inhibitor

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