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- ChemComp-S1E: N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: S1E
NameName: N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
Synonyms: 1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide

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Chemical information

Composition
Formula: C22H20BNO3 / Number of atoms: 47 / Formula weight: 357.21 / Formal charge: 0
Others

7au9

Type: non-polymer / PDB classification: HETAIN / Three letter code: S1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AU9
History
Create componentNov 5, 2020
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / 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 3.385OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4ccccc4)O

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InChI

InChI 1.03InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2

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InChIKey

InChI 1.03KHPGSFWNOIQUOW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7au9:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14)

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