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- ChemComp-HHT: 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HHT
NameName: 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid

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Chemical information

Composition
Formula: C9H9BrO3 / Number of atoms: 22 / Formula weight: 245.07 / Formal charge: 0
Others

6q4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q4D
History
Create componentDec 6, 2018
Initial releaseMar 20, 2019
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 3.385COc1cc(Br)ccc1CC(O)=O
OpenEye OEToolkits 2.0.6COc1cc(ccc1CC(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385COc1cc(Br)ccc1CC(O)=O
OpenEye OEToolkits 2.0.6COc1cc(ccc1CC(=O)O)Br

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InChI

InChI 1.03InChI=1S/C9H9BrO3/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)

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InChIKey

InChI 1.03RNRCAQYXOAHKGD-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-5rjq:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024665

PDB-6q4d:
CDK2 in complex with FragLite31

PDB-7h4o:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with NCL-00024665 (A71EV2A-x1019)

PDB-7qzz:
ATAD2 in complex with FragLite31

PDB-9esj:
CDK2-cyclin A in complex with FragLite 31

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