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- ChemComp-JR8: 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: JR8
NameName: 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}. ...Name: 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide

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Chemical information

Composition
Formula: C25H31ClIrN3O4S / Number of atoms: 66 / Formula weight: 697.266 / Formal charge: 0
Others

6qfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QFW
History
Create componentJan 11, 2019
Initial releaseApr 17, 2019
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[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(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)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C

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SMILES CANONICAL

CACTVS 3.385[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(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)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C

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InChI

InChI 1.03InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23;1-6-7(2)9(4)10(5)8(6)3;/h3-8,10H,1-2,9H2,(H,18,20)(H2,17,22,23);1-5H3;

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InChIKey

InChI 1.03UQECZGXOJIIWPV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qfw:
Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) to generate an artificial transfer hydrogenase (ATHase)

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