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- ChemComp-S1K: 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: S1K
NameName: 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
Synonyms: 2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C16H15BO5 / Number of atoms: 37 / Formula weight: 298.098 / Formal charge: 0
Others

7aub

Type: non-polymer / PDB classification: HETAIN / Three letter code: S1K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AUB
History
Create componentNov 5, 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 3.385OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc12
OpenEye OEToolkits 2.0.7B1(c2ccc(cc2C(O1)CC(=O)O)OCc3ccccc3)O

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SMILES CANONICAL

CACTVS 3.385OB1O[C@@H](CC(O)=O)c2cc(OCc3ccccc3)ccc12
OpenEye OEToolkits 2.0.7B1(c2ccc(cc2[C@@H](O1)CC(=O)O)OCc3ccccc3)O

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InChI

InChI 1.03InChI=1S/C16H15BO5/c18-16(19)9-15-13-8-12(6-7-14(13)17(20)22-15)21-10-11-4-2-1-3-5-11/h1-8,15,20H,9-10H2,(H,18,19)/t15-/m0/s1

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InChIKey

InChI 1.03HVZSXJPAWAMXTG-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7aub:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15)

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