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- ChemComp-HCQ: [5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide -

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Basic information

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

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Chemical information

Composition
Formula: C9H11BNO3S / Number of atoms: 26 / Formula weight: 224.065 / Formal charge: -1
Others

6q2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q2Y
History
Create componentDec 3, 2018
Initial releaseApr 24, 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 3.385NCc1ccc2sc(cc2c1)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cc(ccc2s1)CN)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385NCc1ccc2sc(cc2c1)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cc(ccc2s1)CN)(O)(O)O

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InChI

InChI 1.03InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1

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InChIKey

InChI 1.03MOEIXULQWWCKOY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q2y:
Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd3

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