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BioLiP

PDB CCD ID: O3L
Number of entries in BioLiP: 1
Chemical formula: C42 H36 Ir N6 O S
InChI: InChI=1S/C20H20N4OS.2C11H8N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-9H;
InChIKey: QMZANNRXXNOPDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CNC(=O)CCSCc1cccnc1)C=CC=C3
ACDLabs 12.01O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccccn53)(c3ccccc3c3ccccn34)n2c1)CCSCc1cccnc1
CACTVS 3.385O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccccn5)c6ccccc6c7ccccn7
Name:(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-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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