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- ChemComp-CZM: 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE' -

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Basic information

EntryDatabase: PDB chemical components / ID: CZM
NameName: 'N,N'-bis-(2-hydroxy-3-methyl-benzylidene)-benzene-1,2-diamine'
Synonyms: 3,3'-ME2-SALOPHEN

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Chemical information

Composition
Formula: C22H20N2O2 / Number of atoms: 46 / Formula weight: 344.406 / Formal charge: 0
Others

1j3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZM / Model coordinates PDB-ID: 1J3F
History
Create componentJan 30, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)cccc3C
CACTVS 3.341Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O
OpenEye OEToolkits 1.5.0Cc1cccc(c1O)C=Nc2ccccc2N=Cc3cccc(c3O)C

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O
OpenEye OEToolkits 1.5.0Cc1cccc(c1O)\C=N\c2ccccc2/N=C/c3cccc(c3O)C

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InChI

InChI 1.03InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+

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InChIKey

InChI 1.03DNVUYVBRNCWGAK-RNIAWFEPSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol)
OpenEye OEToolkits 1.5.02-[(E)-[2-[(2-hydroxy-3-methyl-phenyl)methylideneamino]phenyl]iminomethyl]-6-methyl-phenol

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PDB entries

Showing all 3 items

PDB-1j3f:
Crystal Structure of an Artificial Metalloprotein:Cr(III)(3,3'-Me2-salophen)/apo-A71G Myoglobin

PDB-1ufj:
Crystal Structure of an Artificial Metalloprotein:Fe(III)(3,3'-Me2-salophen)/apo-A71G Myoglobin

PDB-1v9q:
Crystal Structure of an Artificial Metalloprotein:Mn(III)(3,3'-Me2-salophen)/apo-A71G Myoglobin

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