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- ChemComp-SM2: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: SM2
NameName: (1R)-1-(2-thienylacetylamino)-1-(3-carboxyphenyl)methylboronic acid

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Chemical information

Composition
Formula: C14H14BNO5S / Number of atoms: 36 / Formula weight: 319.141 / Formal charge: 0
Others

1mxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SM2 / Model coordinates PDB-ID: 1MXO
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)c1cc(C(=O)O)ccc1)Cc2sccc2
CACTVS 3.341OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 1.5.0B(C(c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 1.5.0B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O

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InChI

InChI 1.03InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1

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InChIKey

InChI 1.03HQLQTGGLHBYZSA-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}benzoic acid
OpenEye OEToolkits 1.5.03-[(R)-dihydroxyboranyl-(2-thiophen-2-ylethanoylamino)methyl]benzoic acid

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PDB entries

Showing all 6 items

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

PDB-1nxy:
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (SM2)

PDB-1pi5:
Structure of N289A mutant of AmpC in complex with SM2, carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain

PDB-1ym1:
X-ray crystallographic structure of CTX-M-9 beta-lactamase complexed with a boronic acid inhibitor (SM2)

PDB-5chj:
CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with cephalothin BATSI (SM23)

PDB-5w13:
ADC-7 in complex with boronic acid transition state inhibitor SM23

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