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- ChemComp-RXW: (5-methyl-1H-indazol-6-yl)boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RXW
NameName: (5-methyl-1H-indazol-6-yl)boronic acid
Synonyms: 5-Methyl-1H-indazole-6-boronic acid; 5-METHYL-1H-INDAZOL-6-YL-6-BORONIC ACID; Boronic acid, B-(5-methyl-1H-indazol-6-yl)-

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Chemical information

Composition
Formula: C8H9BN2O2 / Number of atoms: 22 / Formula weight: 175.98 / Formal charge: 0
Others

7ato

Type: non-polymer / PDB classification: HETAIN / Three letter code: RXW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ATO
History
Create componentOct 31, 2020
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385Cc1cc2cn[nH]c2cc1B(O)O
OpenEye OEToolkits 2.0.7B(c1cc2c(cc1C)cn[nH]2)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2cn[nH]c2cc1B(O)O
OpenEye OEToolkits 2.0.7B(c1cc2c(cc1C)cn[nH]2)(O)O

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InChI

InChI 1.03InChI=1S/C8H9BN2O2/c1-5-2-6-4-10-11-8(6)3-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)

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InChIKey

InChI 1.03FVSYCXICBAFOGW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ato:
Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2)

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