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- ChemComp-X0E: {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X0E
NameName: {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium

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Chemical information

Composition
Formula: C54H47IrN7O3 / Number of atoms: 112 / Formula weight: 1034.213 / Formal charge: 1
Others

8ewe

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EWE
History
Create componentOct 25, 2022
Initial releaseFeb 1, 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

ACDLabs 12.01CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
CACTVS 3.385CC(C)(C)OC(=O)N[CH](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2=[N]61

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2=[N]61

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InChI

InChI 1.06InChI=1S/C24H27N5O3.2C15H10N.Ir/c1-24(2,3)32-23(31)29-21(14-17-9-12-25-13-10-17)22(30)28-16-18-7-8-20(27-15-18)19-6-4-5-11-26-19;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h4-13,15,21H,14,16H2,1-3H3,(H,28,30)(H,29,31);2*1-6,8-11H;/q;;;+1/t21-;;;/m1.../s1

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InChIKey

InChI 1.06BRIRMWJPBLCYOR-RFCADEKQSA-N

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PDB entries

Showing all 1 items

PDB-8ewe:
Crystal structure of CYP3A4 bound to an inhibitor

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