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- ChemComp-S18: [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S18
NameName: [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper

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Chemical information

Composition
Formula: C26H37CuN9O2S / Number of atoms: 76 / Formula weight: 603.242 / Formal charge: 0
Others

5vkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S18 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VKX
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 3.385[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)N=[N+]=[NH-])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.HN3/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;;1-3-2/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1H/q;+1;-1/t22-,23-,25-;;/m0../s1

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InChIKey

InChI 1.03KONQVOWZMULWRO-HRKQCRCBSA-N

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PDB entries

Showing all 1 items

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

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