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- ChemComp-FP5: PHENYLACETAMIDOMETHYL BORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: FP5
NameName: phenylacetamidomethyl boronic acid

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Chemical information

Composition
Formula: C9H12BNO3 / Number of atoms: 26 / Formula weight: 193.007 / Formal charge: 0
Others

2y55

Type: non-polymer / PDB classification: HETAIN / Three letter code: FP5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y55
History
Create componentJan 12, 2011
Modify nameFeb 14, 2011
Modify formulaFeb 14, 2011
Modify formal chargeFeb 14, 2011
Modify chargeFeb 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352OB(O)CNC(=O)Cc1ccccc1
OpenEye OEToolkits 1.6.1B(CNC(=O)Cc1ccccc1)(O)O

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SMILES CANONICAL

CACTVS 3.352OB(O)CNC(=O)Cc1ccccc1
OpenEye OEToolkits 1.6.1B(CNC(=O)Cc1ccccc1)(O)O

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InChI

InChI 1.03InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)

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InChIKey

InChI 1.03WPZJZIUTEZTIJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2-phenylethanoylamino)methylboronic acid

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PDB entries

Showing all 2 items

PDB-2y55:
Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein

PDB-3zvw:
Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein

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