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- ChemComp-RZZ: 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RZZ
NameName: 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid
Synonyms: 1-methyl-3H-2,1-benzoxaborole-6-carboxylic acid; 1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxylic acid; 5-Carboxybenzoboroxole; 2,1-Benzoxaborole-6-carboxylic acid, 1,3-dihydro-1-hydroxy-

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Chemical information

Composition
Formula: C8H7BO4 / Number of atoms: 20 / Formula weight: 177.95 / Formal charge: 0
Others

7atw

Type: non-polymer / PDB classification: HETAIN / Three letter code: RZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ATW
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 3.385OB1OCc2ccc(cc12)C(O)=O
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H7BO4/c10-8(11)5-1-2-6-4-13-9(12)7(6)3-5/h1-3,12H,4H2,(H,10,11)

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InChIKey

InChI 1.03VXDGEAYKTHEYPI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7atw:
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3)

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