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- ChemComp-HB8: [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HB8
NameName: [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

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Chemical information

Composition
Formula: C13H17BNO5S / Number of atoms: 38 / Formula weight: 310.154 / Formal charge: -1
Others

6ibs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IBS
History
Create componentDec 4, 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 3.385CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O

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InChI

InChI 1.03InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1

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InChIKey

InChI 1.03WAKYUFAFDTZJQR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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