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- ChemComp-S1B: 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S1B
NameName: 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
Synonyms: 1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one; 4-(1-hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one

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Chemical information

Composition
Formula: C15H19BN2O4 / Number of atoms: 41 / Formula weight: 302.133 / Formal charge: 0
Others

7atx

Type: non-polymer / PDB classification: HETAIN / Three letter code: S1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ATX
History
Create componentNov 4, 2020
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / 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 3.385CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C)O

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InChI

InChI 1.03InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3

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InChIKey

InChI 1.03BRKQWWXXHOEPIY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7atx:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4)

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