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- ChemComp-NY2: 3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NY2
NameName: 3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C9H5BrN6O3 / Number of atoms: 24 / Formula weight: 325.078 / Formal charge: 0
Others

6c3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C3U
History
Create componentJan 23, 2018
Initial releaseDec 26, 2018
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

ACDLabs 12.01O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-]
CACTVS 3.385[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br
OpenEye OEToolkits 2.0.6c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br
OpenEye OEToolkits 2.0.6c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)

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InChIKey

InChI 1.03GPUSMPJXAIFKFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.63-bromanyl-6-(4-nitro-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[1,5-a]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-6c3u:
Crystal structure of Klebsiella pneumoniae fosfomycin resistance protein (FosAKP) with inhibitor (ANY2) bound

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