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- ChemComp-MM2: 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: MM2
NameName: 1,1'-[1,4-phenylenebis(methylene)]bis[1,4,8,11-tetraaza-cyclotetradecane]cu(ii)2
Synonyms: CU-BICYCLAM

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Chemical information

Composition
Formula: C28H54Cu2N8 / Number of atoms: 92 / Formula weight: 629.874 / Formal charge: 0
Others

1yil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1YIL / Ambiguous flag: Yes
History
Create componentJan 24, 2005
Other modificationOct 14, 2008
Other modificationOct 3, 2018
Modify synonymsJun 5, 2020
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385[Cu].[Cu].C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[NH]9CC7)CC8

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SMILES CANONICAL

CACTVS 3.385[Cu].[Cu].C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[NH]9CC7)CC8

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InChI

InChI 1.06InChI=1S/C28H54N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8,29-34H,1-4,9-26H2;;

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InChIKey

InChI 1.06GHGCMYAFNMSZEX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-1yil:
Structure of Hen egg white lysozyme soaked with Cu2-Xylylbicyclam

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