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- ChemComp-A01: [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON -

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Basic information

EntryDatabase: PDB chemical components / ID: A01
NameName: [(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron

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Chemical information

Composition
Formula: C10H15BNO6 / Number of atoms: 33 / Formula weight: 256.04 / Formal charge: -1
Others

2y2g

Type: non-polymer / PDB classification: HETAIN / Three letter code: A01 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y2G
History
Create componentDec 15, 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

CACTVS 3.352COc1cccc(OC)c1C(=O)NC[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O

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SMILES CANONICAL

CACTVS 3.352COc1cccc(OC)c1C(=O)NC[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O

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InChI

InChI 1.03InChI=1S/C10H15BNO6/c1-17-7-4-3-5-8(18-2)9(7)10(13)12-6-11(14,15)16/h3-5,14-16H,6H2,1-2H3,(H,12,13)/q-1

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InChIKey

InChI 1.03DRHCTIJAENVGEN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron

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PDB entries

Showing all 1 items

PDB-2y2g:
PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (A01)

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