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- ChemComp-VA1: {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: VA1
NameName: {5-[(diformylamino)methyl]-1-benzothien-2-yl}boronic acid
Synonyms: 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID

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Chemical information

Composition
Formula: C11H10BNO4S / Number of atoms: 28 / Formula weight: 263.077 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VA1
History
Create componentSep 1, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=CN(C=O)Cc2cc1c(sc(c1)B(O)O)cc2
CACTVS 3.341OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1
OpenEye OEToolkits 1.5.0B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1
OpenEye OEToolkits 1.5.0B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2

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InChIKey

InChI 1.03GVTZPLCQJFQOTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{5-[(diformylamino)methyl]-1-benzothiophen-2-yl}boronic acid
OpenEye OEToolkits 1.5.0[5-[(dimethanoylamino)methyl]-1-benzothiophen-2-yl]boronic acid

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PDB entries

Showing all 1 items

PDB-2i72:
AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid

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