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- ChemComp-2HQ: 5-chloro-1H-indole-2,3-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 2HQ
NameName: 5-chloro-1H-indole-2,3-dione

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Chemical information

Composition
Formula: C8H4ClNO2 / Number of atoms: 16 / Formula weight: 181.576 / Formal charge: 0
Others

4n95

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2HQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N95
History
Create componentOct 22, 2013
Initial releaseNov 6, 2013
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / 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 12.01Clc1cc2c(cc1)NC(=O)C2=O
CACTVS 3.370Clc1ccc2NC(=O)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)C(=O)C(=O)N2

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SMILES CANONICAL

CACTVS 3.370Clc1ccc2NC(=O)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)C(=O)C(=O)N2

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InChI

InChI 1.03InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

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InChIKey

InChI 1.03XHDJYQWGFIBCEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-1H-indole-2,3-dione
OpenEye OEToolkits 1.7.65-chloranyl-1H-indole-2,3-dione

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PDB entries

Showing all 3 items

PDB-4n95:
E. coli sliding clamp in complex with 5-chloroindoline-2,3-dione

PDB-5g4q:
H.pylori Beta clamp in complex with 5-chloroisatin

PDB-5phl:
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09506a

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