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- ChemComp-H9E: [5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide -

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Basic information

EntryDatabase: PDB chemical components / ID: H9E
NameName: [5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

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Chemical information

Composition
Formula: C9H9BBrO3S / Number of atoms: 24 / Formula weight: 287.946 / Formal charge: -1
Others

6ibv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IBV
History
Create componentDec 3, 2018
Modify chargeDec 3, 2018
Other modificationMay 6, 2019
Initial releaseMay 15, 2019
Other modificationSep 4, 2019
Other modificationOct 18, 2019
External linksUniChem / ChemSpider / 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 3.385O[B-](O)(O)c1sc2ccc(CBr)cc2c1
OpenEye OEToolkits 2.0.7[B-](c1cc2cc(ccc2s1)CBr)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[B-](O)(O)c1sc2ccc(CBr)cc2c1
OpenEye OEToolkits 2.0.7[B-](c1cc2cc(ccc2s1)CBr)(O)(O)O

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InChI

InChI 1.03InChI=1S/C9H9BBrO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5H2/q-1

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InChIKey

InChI 1.03YBCAXTUNRJBXIK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ibv:
Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1

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