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- ChemComp-BY0: [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: BY0
NameName: [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid

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Chemical information

Composition
Formula: C14H18BNO4S / Number of atoms: 39 / Formula weight: 307.173 / Formal charge: 0
Others

6jn6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JN6
History
Create componentMar 27, 2019
Initial releaseJul 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O
OpenEye OEToolkits 2.0.6B(C(Cc1coc2c1cccc2)NC(=O)C(C)CS)(O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O
OpenEye OEToolkits 2.0.6B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](C)CS)(O)O

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InChI

InChI 1.03InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1

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InChIKey

InChI 1.03RHFFZKGRUWBIGC-NOZJJQNGSA-N

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PDB entries

Showing all 1 items

PDB-6jn6:
Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS19

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