Chemical Components in the PDB

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X0E : Summary

Code

X0E

One-letter code

X

Molecule name

{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

Systematic names

ProgramVersionName
ACDLabs 12.01 {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(1+)

Formula

C54 H47 Ir N7 O3

Formal charge

1

Molecular weight

1034.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
SMILES OpenEye OEToolkits 2.0.7 CC(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
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(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

IUPAC InChI

InChI=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

IUPAC InChI key

BRIRMWJPBLCYOR-RFCADEKQSA-N
X0E

wwPDB Information

Atom count

112 (65 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-25

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned