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- ChemComp-2NU: 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2NU
NameName: 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide

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Chemical information

Composition
Formula: C9H12BrN3O / Number of atoms: 26 / Formula weight: 258.115 / Formal charge: 0
Others

7oxq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2NU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OXQ
History
Create componentJun 23, 2021
Initial releaseDec 8, 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 3.385CN(C1CC1)C(=O)Cn2cc(Br)cn2
OpenEye OEToolkits 2.0.7CN(C1CC1)C(=O)Cn2cc(cn2)Br

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SMILES CANONICAL

CACTVS 3.385CN(C1CC1)C(=O)Cn2cc(Br)cn2
OpenEye OEToolkits 2.0.7CN(C1CC1)C(=O)Cn2cc(cn2)Br

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InChI

InChI 1.03InChI=1S/C9H12BrN3O/c1-12(8-2-3-8)9(14)6-13-5-7(10)4-11-13/h4-5,8H,2-3,6H2,1H3

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InChIKey

InChI 1.03WFHPYRQFVJBTSS-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7fss:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z839706072

PDB-7gar:
PanDDA analysis group deposition -- Crystal Structure of MAP1LC3B in complex with Z820676436

PDB-7hg6:
PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z839706072

PDB-7oxq:
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket.

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