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- ChemComp-9FE: 3-bromanyl-1~{H}-indazole-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FE
NameName: 3-bromanyl-1~{H}-indazole-5-carboxylic acid

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Chemical information

Composition
Formula: C8H5BrN2O2 / Number of atoms: 18 / Formula weight: 241.041 / Formal charge: 0
Others

5o0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9FE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O0B
History
Create componentMay 16, 2017
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / 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 3.385OC(=O)c1ccc2[nH]nc(Br)c2c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)O)c(n[nH]2)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2[nH]nc(Br)c2c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)O)c(n[nH]2)Br

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InChI

InChI 1.03InChI=1S/C8H5BrN2O2/c9-7-5-3-4(8(12)13)1-2-6(5)10-11-7/h1-3H,(H,10,11)(H,12,13)

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InChIKey

InChI 1.03RWQMEUDBXGKAER-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-bromanyl-1~{H}-indazole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5o0b:
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Bromo-1H-indazole-5-carboxylic acid (Fragment 2)

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