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BioLiP

PDB CCD ID: 76R
Number of entries in BioLiP: 5
Chemical formula: C36 H36 Mn N4 O8
InChI: InChI=1S/C36H38N4O8.Mn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey: OOLOFMBJOQKFOW-RGGAHWMASA-L
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O)O)C)CCC(=O)O)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C
ACDLabs 12.01OC(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C=3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O)O)C)C=C7C(=C8CCC(O)=O)C
Name:[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese;
Manganese-Coproporphyrin III
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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