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- ChemComp-E91: 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: E91
NameName: 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid

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Chemical information

Composition
Formula: C21H14N2O2 / Number of atoms: 39 / Formula weight: 326.348 / Formal charge: 0
Others

4rlk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E91 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RLK
History
Create componentOct 20, 2014
Initial releaseDec 17, 2014
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

ACDLabs 12.01O=C(O)c1ccc(cc1)\C=N\N=C4/c2ccccc2c3c4cccc3
CACTVS 3.385OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4ccccc24
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccccc3C2=NN=Cc4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)\C=N\N=C2c3ccccc3c4ccccc24
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+

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InChIKey

InChI 1.03UDYNXPSETJWNEU-LPYMAVHISA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
OpenEye OEToolkits 1.7.64-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid

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PDB entries

Showing all 2 items

PDB-4rlk:
Crystal structure of Z. mays CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate

PDB-4rll:
Crystal structure of human CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate

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