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- ChemComp-JR3: 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: JR3
NameName: 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}. ...Name: 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

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Chemical information

Composition
Formula: C24H28ClIrN4O5S / Number of atoms: 64 / Formula weight: 712.238 / Formal charge: 0
Others

6qfx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JR3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QFX
History
Create componentJan 10, 2019
Initial releaseApr 17, 2019
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
OpenEye OEToolkits 2.0.6CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
OpenEye OEToolkits 2.0.6CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C

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InChI

InChI 1.03InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12;1-6-7(2)9(4)10(5)8(6)3;;/h1-7H,8H2,(H5,15,16,17,18,19,20,21,22,23);1-5H3;1H;/q;;;+2/p-2

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InChIKey

InChI 1.03VRRHWAWSKBMLCQ-UHFFFAOYSA-L

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PDB entries

Showing all 1 items

PDB-6qfx:
Human carbonic anhydrase II with bound IrCp* complex (cofactor 10) to generate an artificial transfer hydrogenase (ATHase)

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