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- ChemComp-3G5: 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3G5
NameName: 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid

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Chemical information

Composition
Formula: C16H8Br2O5 / Number of atoms: 31 / Formula weight: 440.04 / Formal charge: 0
Others

4uba

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3G5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UBA
History
Create componentAug 13, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(O)c3ccc(C=2Oc1c(Br)cc(Br)cc1C(=O)C=2O)cc3
CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H8Br2O5/c17-9-5-10-12(19)13(20)14(23-15(10)11(18)6-9)7-1-3-8(4-2-7)16(21)22/h1-6,20H,(H,21,22)

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InChIKey

InChI 1.03GDOSILZXICLCEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid
OpenEye OEToolkits 1.9.24-[6,8-bis(bromanyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid

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PDB entries

Showing all 2 items

PDB-4ub7:
High-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) showing an extreme distortion of the ATP-binding loop combined with a pi-halogen bond

PDB-4uba:
Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26)

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