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- ChemComp-EWA: [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: EWA
NameName: [(1S)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}ethyl]boronic acid

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Chemical information

Composition
Formula: C11H16BNO5 / Number of atoms: 34 / Formula weight: 253.059 / Formal charge: 0
Others

2xln

Type: non-polymer / PDB classification: HETAIN / Three letter code: EWA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XLN
History
Create componentJul 21, 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(c1c(OC)cccc1OC)NC(B(O)O)C
CACTVS 3.352COc1cccc(OC)c1C(=O)N[CH](C)B(O)O
OpenEye OEToolkits 1.6.1B(C(C)NC(=O)c1c(cccc1OC)OC)(O)O

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SMILES CANONICAL

CACTVS 3.352COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O
OpenEye OEToolkits 1.6.1B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O

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InChI

InChI 1.03InChI=1S/C11H16BNO5/c1-7(12(15)16)13-11(14)10-8(17-2)5-4-6-9(10)18-3/h4-7,15-16H,1-3H3,(H,13,14)/t7-/m1/s1

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InChIKey

InChI 1.03DXKXQRZEPYKFAT-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1S)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}ethyl]boronic acid
OpenEye OEToolkits 1.6.1[(1S)-1-[(2,6-dimethoxyphenyl)carbonylamino]ethyl]boronic acid

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PDB entries

Showing all 1 items

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

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