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- ChemComp-NOF: tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexa... -

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Basic information

EntryDatabase: PDB chemical components / ID: NOF
NameName: tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}. ...Name: tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate
Synonyms: iridium catalyst for CH activation

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Chemical information

Composition
Formula: C34H45ClIrN5O4S / Number of atoms: 91 / Formula weight: 847.487 / Formal charge: 1
Others

8aqy

Type: non-polymer / PDB classification: HETAIN / Three letter code: NOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AQY
History
Create componentAug 18, 2022
Initial releaseAug 23, 2023
Modify descriptorSep 23, 2023
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.CC(C)(C)OC(=O)N2[Ir](Cl)[n+]3cccc4c(NC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56)ccc2c34
OpenEye OEToolkits 2.0.7CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7cccc8c7c(ccc8NC(=O)CCCCC9C1C(CS9)NC(=O)N1)N6C(=O)OC(C)(C)C)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC1C(C)C(C)C(C)C1C.CC(C)(C)OC(=O)N2[Ir](Cl)[n+]3cccc4c(NC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)ccc2c34
OpenEye OEToolkits 2.0.7CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7cccc8c7c(ccc8NC(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)N6C(=O)OC(C)(C)C)Cl)C

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InChI

InChI 1.06InChI=1S/C24H31N5O4S.C10H15.ClH.Ir/c1-24(2,3)33-23(32)28-16-11-10-15(14-7-6-12-25-20(14)16)26-19(30)9-5-4-8-18-21-17(13-34-18)27-22(31)29-21;1-6-7(2)9(4)10(5)8(6)3;;/h6-7,10-12,17-18,21H,4-5,8-9,13H2,1-3H3,(H4,25,26,27,28,29,30,31,32);1-5H3;1H;/q;;;+3/p-2/t17-,18-,21-;;;/m0.../s1

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InChIKey

InChI 1.06NIFXELQADIYDEE-HVXVAELJSA-L

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PDB entries

Showing all 4 items

PDB-8aqx:
streptavidin mutant S112I with an iridium catalyst for CH activation

PDB-8aqy:
streptavidin mutant S112A with an iridium catalyst for CH activation

PDB-8by0:
streptavidin mutant S112I K121R with an iridium catalyst for CH activation

PDB-8by1:
streptavidin with an iridium catalyst for CH activation

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