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- ChemComp-S0Z: methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: S0Z
NameName: methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate
Synonyms: methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate

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Chemical information

Composition
Formula: C17H16BNO5 / Number of atoms: 40 / Formula weight: 325.124 / Formal charge: 0
Others

7au0

Type: non-polymer / PDB classification: HETAIN / Three letter code: S0Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AU0
History
Create componentNov 4, 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 3.385COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)NC(c3ccccc3)C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N[C@H](c3ccccc3)C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C17H16BNO5/c1-23-17(21)15(11-5-3-2-4-6-11)19-16(20)12-7-8-13-10-24-18(22)14(13)9-12/h2-9,15,22H,10H2,1H3,(H,19,20)/t15-/m1/s1

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InChIKey

InChI 1.03QLGLQJGWGVNAIY-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7au0:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7)

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