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BioLiP

PDB CCD ID: SMU
Number of entries in BioLiP: 2
Chemical formula: C32 H20 Mn N4
InChI: InChI=1S/C32H20N4.Mn/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+4/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
InChIKey: DJKZAHBUCCSCPB-RIEOGESVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn]56n7c(ccc27)C=C8C=CC(=[N+]58)C(=C9C=CC(=C4)[N]69)c%10ccccc%10
CACTVS 3.385c1ccc(cc1)C2=C3C=CC4=[N@+]3[Mn@@]56n7c(ccc27)C=C8C=CC(=[N@+]58)C(=C9C=CC(=C4)[N@@]69)c%10ccccc%10
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3ccc4n3[Mn]56n7c(ccc7c(c8[n+]5c(c4)C=C8)c9ccccc9)cc1[n+]6c2C=C1
ACDLabs 12.01c45ccc6C(c1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+](C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%10
Name:[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
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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