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- ChemComp-X1I: {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: X1I
NameName: {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

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Chemical information

Composition
Formula: C46H37F4IrN7O3 / Number of atoms: 98 / Formula weight: 1004.042 / Formal charge: 1
Others

8ewm

Type: non-polymer / PDB classification: HETAIN / Three letter code: X1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EWM
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 12.01Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)/C=N\C(=O)C(NC(=O)OC(C)(C)C)Cc1ccncc1
CACTVS 3.385CC(C)(C)OC(=O)N[CH](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5c6ccccn6)c4)c7ccccn7
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)N=CC2=C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5c6ccccn6)c4)c7ccccn7
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)/N=C\C2=C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4

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InChI

InChI 1.06InChI=1S/C24H25N5O3.2C11H6F2N.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*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h4-13,15-16,21H,14H2,1-3H3,(H,29,31);2*1-4,6-7H;/q;;;+1/b28-16-;;;/t21-;;;/m0.../s1

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InChIKey

InChI 1.06LDKNWUFMVCZIBD-KTTJNWLLSA-N

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PDB entries

Showing all 1 items

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

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