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- ChemComp-J0K: 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: J0K
NameName: 4-[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(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}. ...Name: 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide

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Chemical information

Composition
Formula: C24H29ClIrN3O4S / Number of atoms: 63 / Formula weight: 683.24 / Formal charge: 0
Others

6qfu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J0K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QFU
History
Create componentJan 10, 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 3.385CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
OpenEye OEToolkits 2.0.6CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C=C(C=C7)O)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
OpenEye OEToolkits 2.0.6CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C=C(C=C7)O)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C

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InChI

InChI 1.03InChI=1S/C14H15N3O4S.C10H15.ClH.Ir/c15-22(20,21)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18)6-8-16-13;1-6-7(2)9(4)10(5)8(6)3;;/h1-4,6,8-9H,5,7H2,(H4,15,16,17,18,19,20,21);1-5H3;1H;/q;;;+2/p-2

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InChIKey

InChI 1.03VAJHRRAGVXOTTB-UHFFFAOYSA-L

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PDB entries

Showing all 1 items

PDB-6qfu:
Human carbonic anhydrase II with bound IrCp* complex (cofactor 7) to generate an artificial transfer hydrogenase (ATHase)

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