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- ChemComp-OK3: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OK3
NameName: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

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Chemical information

Composition
Formula: C17H18BN2O6 / Number of atoms: 44 / Formula weight: 357.146 / Formal charge: -1
Others

5fqb

Type: non-polymer / PDB classification: HETAIN / Three letter code: OK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FQB
History
Create componentDec 8, 2015
Initial releaseAug 10, 2016
Other modificationOct 18, 2019
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 3.385NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(cc1)C(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O

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InChI

InChI 1.03InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1

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InChIKey

InChI 1.03QLXKUYDHLJOWQG-AWEZNQCLSA-N

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PDB entries

Showing all 5 items

PDB-5fqb:
Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase with 2C

PDB-5fqc:
Crystal structure of the metallo-beta-lactamase VIM-2 with 2C

PDB-5j8x:
CRYSTAL STRUCTURE OF E. COLI PBP5 WITH 2C

PDB-5ne1:
L2 class A serine-beta-lactamase in complex with cyclic boronate 2

PDB-6yeo:
Crystal structure of AmpC from E. coli with cyclic boronate 2

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