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- ChemComp-5IR: [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IR
NameName: [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(iii)

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Chemical information

Composition
Formula: C18H26IrN5O4S2 / Number of atoms: 56 / Formula weight: 632.777 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5IR / Ideal coordinates details: Corina
History
Create componentJan 28, 2014
Initial releaseNov 5, 2014
Other modificationJun 27, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]4[Ir+3]NCC4
CACTVS 3.370[Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4

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SMILES CANONICAL

CACTVS 3.370[Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4

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InChI

InChI 1.03InChI=1S/C18H26N5O4S2.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;/h5-8,14-15,17H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);/q-1;+3/t14-,15-,17-;/m0./s1

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InChIKey

InChI 1.03BXDCISRQDVZQNS-HAGMFFOZSA-N

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PDB entries

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PDB-4oka:
Structural-, Kinetic- and Docking Studies of Artificial Imine Reductases Based on the Biotin-Streptavidin Technology: An Induced Lock-and-Key Hypothesis

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