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- ChemComp-UU1: 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: UU1
NameName: 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol

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Chemical information

Composition
Formula: C5H7BrN2O / Number of atoms: 16 / Formula weight: 191.026 / Formal charge: 0
Others

5rjm

Type: non-polymer / PDB classification: HETAIN / Three letter code: UU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RJM
History
Create componentJun 2, 2020
Initial releaseJun 17, 2020
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 12.01n1cc(cn1CCO)Br
CACTVS 3.385OCCn1cc(Br)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Br

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SMILES CANONICAL

CACTVS 3.385OCCn1cc(Br)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Br

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InChI

InChI 1.03InChI=1S/C5H7BrN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2

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InChIKey

InChI 1.03REUWXYIZJBMWPB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol
OpenEye OEToolkits 2.0.72-(4-bromanylpyrazol-1-yl)ethanol

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PDB entries

Showing all 5 items

PDB-5rjm:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024671

PDB-7ft8:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with NCL-00024671

PDB-7qyl:
ATAD2 in complex with FragLite23

PDB-7zen:
BRD4 in complex with FragLite23

PDB-9esr:
CDK2-cyclin A in complex with FragLite 23

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