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BioLiP

PDB CCD ID: X0E
Number of entries in BioLiP: 1
Chemical formula: C54 H47 Ir N7 O3
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
InChIKey: BRIRMWJPBLCYOR-RFCADEKQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
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
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
CACTVS 3.385CC(C)(C)OC(=O)N[CH](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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