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- ChemComp-ZXM: 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZXM
NameName: 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid

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Chemical information

Composition
Formula: C11H13BN4O5S / Number of atoms: 35 / Formula weight: 324.121 / Formal charge: 0
Others

4u0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U0X
History
Create componentJul 15, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
CACTVS 3.385OB(O)[CH](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
OpenEye OEToolkits 1.9.2B(C(Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc2sccc2
OpenEye OEToolkits 1.9.2B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O

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InChI

InChI 1.03InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1

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InChIKey

InChI 1.03ZXGRTNOGXAKRBS-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
OpenEye OEToolkits 1.9.21-[(2R)-2-(dihydroxyboranyl)-2-(2-thiophen-2-ylethanoylamino)ethyl]-1,2,3-triazole-4-carboxylic acid

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PDB entries

Showing all 6 items

PDB-4u0x:
Structure of ADC-7 beta-lactamase in complex with boronic acid inhibitor S02030

PDB-5ee8:
Crystal structure of S02030 boronic acid inhibitor complexed to SHV-1 beta-lactamase

PDB-5eec:
Crystal structure of KPC-2 beta-lactamase in complex with the S02030 boronic acid inhibitor

PDB-5zyb:
Crystal structure of MOX-1 complexed with a boronic acid transition state inhibitor S02030

PDB-8sdt:
Crystal structure of PDC-3 beta-lactamase in complex with the boronic acid inhibitor S02030

PDB-8sdv:
Crystal structure of PDC-3 Y221H beta-lactamase in complex with the boronic acid inhibitor S02030

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