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- ChemComp-EWB: [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-) -

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Basic information

EntryDatabase: PDB chemical components / ID: EWB
NameName: [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)

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Chemical information

Composition
Formula: C16H19BNO4 / Number of atoms: 41 / Formula weight: 300.137 / Formal charge: -1
Others

2xk1

Type: non-polymer / PDB classification: HETAIN / Three letter code: EWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XK1
History
Create componentJul 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)C
CACTVS 3.352C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O

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SMILES CANONICAL

CACTVS 3.352C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O

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InChI

InChI 1.03InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1

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InChIKey

InChI 1.03KXUAFLYMMJHXHZ-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.6.1trihydroxy-[(1S)-1-[[2-(phenylmethyl)phenyl]carbonylamino]ethyl]boron

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PDB entries

Showing all 1 items

PDB-2xk1:
Crystal structure of a complex between Actinomadura R39 DD-peptidase and a boronate inhibitor

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