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- ChemComp-H4D: 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: H4D
NameName: 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid

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Chemical information

Composition
Formula: C13H12BNO5S / Number of atoms: 33 / Formula weight: 305.114 / Formal charge: 0
Others

5qgn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QGN
History
Create componentJun 11, 2018
Other modificationJun 14, 2018
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O
CACTVS 3.385OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O
OpenEye OEToolkits 2.0.6B(c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O
OpenEye OEToolkits 2.0.6B(c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O

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InChI

InChI 1.03InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)

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InChIKey

InChI 1.03CFVZHOLBBPQSIQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
OpenEye OEToolkits 2.0.63-(dihydroxyboranyl)-5-(2-thiophen-2-ylethanoylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-5qgn:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-210

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