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- ChemComp-S69: N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyph... -

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Basic information

EntryDatabase: PDB chemical components / ID: S69
NameName: N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide

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Chemical information

Composition
Formula: C17H18N2O4 / Number of atoms: 41 / Formula weight: 314.336 / Formal charge: 0
Others

3poo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S69 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3POO
History
Create componentDec 3, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2
CACTVS 3.370COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O

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SMILES CANONICAL

CACTVS 3.370COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O

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InChI

InChI 1.03InChI=1S/C17H18N2O4/c1-11-6-13(20)9-16(21)15(11)10-18-19-17(22)8-12-4-3-5-14(7-12)23-2/h3-7,9-10,20-21H,8H2,1-2H3,(H,19,22)/b18-10+

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InChIKey

InChI 1.03BVOFXQXPHVPLFB-VCHYOVAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
OpenEye OEToolkits 1.7.0N-[(E)-(2,4-dihydroxy-6-methyl-phenyl)methylideneamino]-2-(3-methoxyphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-3poo:
human cAMP-dependent protein kinase in complex with an inhibitor

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