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- ChemComp-CU6: [CuII(biot-et-dpea)]2+ -

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Basic information

EntryDatabase: PDB chemical components / ID: CU6
NameName: [Cuii(biot-et-dpea)]2+

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Chemical information

Composition
Formula: C26H36CuN6O4S / Number of atoms: 74 / Formula weight: 592.213 / Formal charge: 0
Others

5k49
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CU6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K49
History
Create componentMay 23, 2016
Other modificationJun 2, 2016
Initial releaseJul 20, 2016
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

CACTVS 3.385O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385O.O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])[O])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

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InChI

InChI 1.03InChI=1S/C26H36N6O2S.Cu.2H2O/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21;;;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;2*1H2/q;+2;;/p-2/t22-,23-,25-;;;/m0.../s1

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InChIKey

InChI 1.03PYLITGZJEGACDE-GPELIKAGSA-L

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PDB entries

Showing all 2 items

PDB-5l3y:
Designed Artificial Cupredoxins

PDB-5wbc:
Designed Artificial Cupredoxins - WT

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