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BioLiP

PDB CCD ID: 9TH
Number of entries in BioLiP: 2
Chemical formula: C28 H31 Cl Ir N3 O4 S2
InChI: InChI=1S/C18H16N3O4S2.C10H15.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18;1-6-7(2)9(4)10(5)8(6)3;;/h1-12H,13H2,(H2,19,22,23);1-5H3;1H;/q2*-1;;+3/p-1
InChIKey: XWFVBMXQNDOMCI-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C
OpenEye OEToolkits 1.9.2C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)C
CACTVS 3.385[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3
Name:pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
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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