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- ChemComp-7FC: 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FC
NameName: 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid

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Chemical information

Composition
Formula: C16H8Cl2O5 / Number of atoms: 31 / Formula weight: 351.138 / Formal charge: 0
Others

5m4f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M4F
History
Create componentOct 18, 2016
Initial releaseJan 18, 2017
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 3.385OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Cl)cc(Cl)c3O2
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Cl)Cl)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Cl)cc(Cl)c3O2
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Cl)Cl)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H8Cl2O5/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 1.03CFWCAEJMOUILDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid

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PDB entries

Showing all 4 items

PDB-5m4f:
Complex structure of human protein kinase CK2 catalytic subunit with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) crystallized under low-salt conditions

PDB-5m4i:
Complex structure of human protein kinase CK2 catalytic subunit with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) crystallized under high-salt conditions

PDB-5m4u:
ORTHORHOMBIC COMPLEX STRUCTURE OF HUMAN PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA') WITH THE INHIBITOR 4'-CARBOXY-6,8-CHLORO- FLAVONOL (FLC21)

PDB-5m56:
Monoclinic complex structure of human protein kinase CK2 catalytic subunit (isoform CK2alpha') with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21)

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