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- ChemComp-1P8: 6-bromo-1,3-dihydro-2H-indol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 1P8
NameName: 6-bromo-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C8H6BrNO / Number of atoms: 17 / Formula weight: 212.043 / Formal charge: 0
Others

4k60

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1P8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K60
History
Create componentApr 19, 2013
Initial releaseMay 29, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01Brc1ccc2c(c1)NC(=O)C2
CACTVS 3.370Brc1ccc2CC(=O)Nc2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)NC(=O)C2

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SMILES CANONICAL

CACTVS 3.370Brc1ccc2CC(=O)Nc2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)NC(=O)C2

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InChI

InChI 1.03InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)

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InChIKey

InChI 1.03JARRYVQFBQVOBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-bromo-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.7.66-bromanyl-1,3-dihydroindol-2-one

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PDB entries

Showing all 5 items

PDB-4k60:
Crystal Structure of Human Chymase in Complex with Fragment 6-bromo-1,3-dihydro-2H-indol-2-one

PDB-5akk:
ligand complex structure of soluble epoxide hydrolase

PDB-5rjo:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00023827

PDB-7qxt:
ATAD2 in complex with FragLite10

PDB-7ze6:
BRD4 in complex with FragLite10

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