Chemical Components in the PDB

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X1O : Summary

Code

X1O

One-letter code

X

Molecule name

{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

Systematic names

ProgramVersionName
ACDLabs 12.01 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

Formula

C41 H30 F4 Ir N6 O

Formal charge

1

Molecular weight

890.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CNC(=O)CCc1ccncc1
SMILES CACTVS 3.385 Fc1cc(F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn7
SMILES OpenEye OEToolkits 2.0.7 c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[Ir+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F
Canonical SMILES CACTVS 3.385 Fc1cc(F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn7
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[Ir+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F

IUPAC InChI

InChI=1S/C19H18N4O.2C11H6F2N.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4,6,8-13H,5,7,14H2,(H,23,24);2*1-4,6-7H;/q;;;+1

IUPAC InChI key

NEHHQRNZQGEUJN-UHFFFAOYSA-N
X1O

wwPDB Information

Atom count

83 (53 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