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BioLiP

PDB CCD ID: HIR
Number of entries in BioLiP: 6
Chemical formula: C35 H33 Ir N4 O5
InChI: InChI=1S/C34H34N4O4.CHO.Ir/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-2;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey: SMNGZJSFEBZLGV-HXFTUNQESA-L
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N2[Ir](C=O)(n43)(N5=6)N78
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)CCC(=O)O
Name:methyliridium(III) mesoporphyrin
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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