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- ChemComp-609: 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 609
NameName: 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C19H10N2O3 / Number of atoms: 34 / Formula weight: 314.294 / Formal charge: 0
Others

2zv2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 609 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZV2
History
Create componentNov 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / HMDB / 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 10.04O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34)cc5
CACTVS 3.341OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O

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InChI

InChI 1.03InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)

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InChIKey

InChI 1.03MYKOWOGZBMOVBJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2zv2:
Crystal structure of human calcium/calmodulin-dependent protein kinase kinase 2, beta, CaMKK2 kinase domain in complex with STO-609

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