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- ChemComp-SM3: (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: SM3
NameName: (1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid

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Chemical information

Composition
Formula: C13H14BNO3S / Number of atoms: 33 / Formula weight: 275.131 / Formal charge: 0
Others

1my8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SM3 / Model coordinates PDB-ID: 1MY8
History
Create componentOct 23, 2002
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

ACDLabs 10.04O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
CACTVS 3.341OB(O)[CH](NC(=O)Cc1sccc1)c2ccccc2
OpenEye OEToolkits 1.5.0B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2
OpenEye OEToolkits 1.5.0B([C@H](c1ccccc1)NC(=O)Cc2cccs2)(O)O

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InChI

InChI 1.03InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1

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InChIKey

InChI 1.03LGJCDEZMANATFA-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{(R)-phenyl[(thiophen-2-ylacetyl)amino]methyl}boronic acid
OpenEye OEToolkits 1.5.0[(R)-phenyl-(2-thiophen-2-ylethanoylamino)methyl]boronic acid

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PDB entries

Showing all 3 items

PDB-1my8:
AmpC beta-lactamase in complex with an M.carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain

PDB-1pi4:
Structure of N289A mutant of AmpC in complex with SM3, a phenylglyclboronic acid bearing the cephalothin R1 side chain

PDB-2ffy:
AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3

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