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- ChemComp-S31: [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: S31
NameName: [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper

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Chemical information

Composition
Formula: C27H39CuN9O3S / Number of atoms: 80 / Formula weight: 633.268 / Formal charge: 0
Others

5vl5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VL5
History
Create componentMay 2, 2017
Modify nameMay 3, 2017
Initial releaseApr 18, 2018
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.[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH-])[O])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385O.[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH-])[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

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InChI

InChI 1.03InChI=1S/C27H38N6O2S.Cu.HN3.H2O/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;;1-3-2;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;1H;1H2/q;+2;-1;/p-1/t23-,24-,26-;;;/m0.../s1

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InChIKey

InChI 1.03PEDLMSAQKQLGPS-RGZPRUOZSA-M

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PDB entries

Showing all 1 items

PDB-5vl5:
Coordination Chemistry within a Protein Host: Regulation of the Secondary Coordination Sphere

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