data_MNR
# 
_chem_comp.id                                    MNR 
_chem_comp.name                                  "PROTOPORPHYRIN IX CONTAINING MN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 Mn N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    5 
_chem_comp.pdbx_initial_date                     2006-01-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        615.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2FEU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MNR CHA  CHA   C  0 1 Y N N 8.651  32.496 -1.449 ? ? ? CHA  MNR 1  
MNR CHB  CHB   C  0 1 Y N N 13.181 32.242 0.261  ? ? ? CHB  MNR 2  
MNR CHC  CHC   C  0 1 Y N N 11.451 30.977 4.619  ? ? ? CHC  MNR 3  
MNR CHD  CHD   C  0 1 Y N N 6.989  30.704 2.741  ? ? ? CHD  MNR 4  
MNR C1A  C1A   C  0 1 Y N N 10.052 32.600 -1.375 ? ? ? C1A  MNR 5  
MNR C2A  C2A   C  0 1 N N N 10.969 32.899 -2.492 ? ? ? C2A  MNR 6  
MNR C3A  C3A   C  0 1 N N N 12.240 32.764 -2.020 ? ? ? C3A  MNR 7  
MNR C4A  C4A   C  0 1 Y N N 12.112 32.422 -0.602 ? ? ? C4A  MNR 8  
MNR CMA  CMA   C  0 1 N N N 13.553 32.967 -2.809 ? ? ? CMA  MNR 9  
MNR CAA  CAA   C  0 1 N N N 10.536 33.228 -3.925 ? ? ? CAA  MNR 10 
MNR CBA  CBA   C  0 1 N N N 10.591 32.050 -4.894 ? ? ? CBA  MNR 11 
MNR CGA  CGA   C  0 1 N N N 10.093 32.400 -6.292 ? ? ? CGA  MNR 12 
MNR O1A  O1A   O  0 1 N N N 10.046 33.606 -6.637 ? ? ? O1A  MNR 13 
MNR O2A  O2A   O  0 1 N N N 9.768  31.464 -7.060 ? ? ? O2A  MNR 14 
MNR C1B  C1B   C  0 1 Y N N 13.105 31.878 1.607  ? ? ? C1B  MNR 15 
MNR C2B  C2B   C  0 1 Y N N 14.244 31.838 2.493  ? ? ? C2B  MNR 16 
MNR C3B  C3B   C  0 1 Y N N 13.779 31.488 3.747  ? ? ? C3B  MNR 17 
MNR C4B  C4B   C  0 1 Y N N 12.338 31.315 3.587  ? ? ? C4B  MNR 18 
MNR CMB  CMB   C  0 1 N N N 15.674 32.168 2.082  ? ? ? CMB  MNR 19 
MNR CAB  CAB   C  0 1 N N N 14.479 31.315 4.961  ? ? ? CAB  MNR 20 
MNR CBB  CBB   C  0 1 N N N 15.825 31.535 5.248  ? ? ? CBB  MNR 21 
MNR C1C  C1C   C  0 1 Y N N 10.073 30.829 4.506  ? ? ? C1C  MNR 22 
MNR C2C  C2C   C  0 1 N N N 9.214  30.319 5.573  ? ? ? C2C  MNR 23 
MNR C3C  C3C   C  0 1 N N N 7.977  30.169 5.039  ? ? ? C3C  MNR 24 
MNR C4C  C4C   C  0 1 Y N N 8.068  30.601 3.642  ? ? ? C4C  MNR 25 
MNR CMC  CMC   C  0 1 N N N 9.635  30.038 7.021  ? ? ? CMC  MNR 26 
MNR CAC  CAC   C  0 1 N N N 6.843  29.745 5.751  ? ? ? CAC  MNR 27 
MNR CBC  CBC   C  0 1 N N N 6.069  28.674 5.370  ? ? ? CBC  MNR 28 
MNR C1D  C1D   C  0 1 Y N N 7.036  31.245 1.454  ? ? ? C1D  MNR 29 
MNR C2D  C2D   C  0 1 Y N N 5.891  31.357 0.561  ? ? ? C2D  MNR 30 
MNR C3D  C3D   C  0 1 Y N N 6.344  31.842 -0.614 ? ? ? C3D  MNR 31 
MNR C4D  C4D   C  0 1 Y N N 7.789  32.078 -0.436 ? ? ? C4D  MNR 32 
MNR CMD  CMD   C  0 1 N N N 4.458  30.962 0.902  ? ? ? CMD  MNR 33 
MNR CAD  CAD   C  0 1 N N N 5.608  31.987 -1.936 ? ? ? CAD  MNR 34 
MNR CBD  CBD   C  0 1 N N N 5.069  33.392 -2.149 ? ? ? CBD  MNR 35 
MNR CGD  CGD   C  0 1 N N N 4.543  33.606 -3.552 ? ? ? CGD  MNR 36 
MNR O1D  O1D   O  0 1 N N N 3.835  34.612 -3.780 ? ? ? O1D  MNR 37 
MNR O2D  O2D   O  0 1 N N N 4.845  32.781 -4.440 ? ? ? O2D  MNR 38 
MNR MN   MN    MN 3 0 N N R 10.034 31.929 1.642  ? ? ? MN   MNR 39 
MNR NA   "N A" N  1 1 Y N N 10.774 32.321 -0.224 ? ? ? NA   MNR 40 
MNR NB   "N B" N  0 1 Y N N 11.924 31.602 2.307  ? ? ? NB   MNR 41 
MNR NC   "N C" N  1 1 Y N N 9.356  31.009 3.341  ? ? ? NC   MNR 42 
MNR ND   "N D" N  0 1 Y N N 8.174  31.720 0.838  ? ? ? ND   MNR 43 
MNR HHA  HHA   H  0 1 N N N 8.195  32.769 -2.389 ? ? ? HHA  MNR 44 
MNR HHB  HHB   H  0 1 N N N 14.169 32.398 -0.147 ? ? ? HHB  MNR 45 
MNR HHC  HHC   H  0 1 N N N 11.880 30.816 5.597  ? ? ? HHC  MNR 46 
MNR HHD  HHD   H  0 1 N N N 6.034  30.329 3.078  ? ? ? HHD  MNR 47 
MNR HMA1 1HMA  H  0 0 N N N 14.232 32.125 -2.613 ? ? ? HMA1 MNR 48 
MNR HMA2 2HMA  H  0 0 N N N 14.030 33.906 -2.491 ? ? ? HMA2 MNR 49 
MNR HMA3 3HMA  H  0 0 N N N 13.331 33.015 -3.885 ? ? ? HMA3 MNR 50 
MNR HAA1 1HAA  H  0 0 N N N 11.246 33.978 -4.303 ? ? ? HAA1 MNR 51 
MNR HAA2 2HAA  H  0 0 N N N 9.496  33.584 -3.888 ? ? ? HAA2 MNR 52 
MNR HBA1 1HBA  H  0 0 N N N 9.931  31.265 -4.496 ? ? ? HBA1 MNR 53 
MNR HBA2 2HBA  H  0 0 N N N 11.637 31.718 -4.974 ? ? ? HBA2 MNR 54 
MNR H2A  H2A   H  0 1 N N N 9.497  31.821 -7.898 ? ? ? H2A  MNR 55 
MNR HMB1 1HMB  H  0 0 N N N 16.348 31.370 2.428  ? ? ? HMB1 MNR 56 
MNR HMB2 2HMB  H  0 0 N N N 15.974 33.124 2.535  ? ? ? HMB2 MNR 57 
MNR HMB3 3HMB  H  0 0 N N N 15.732 32.248 0.986  ? ? ? HMB3 MNR 58 
MNR HAB  HAB   H  0 1 N N N 13.884 30.960 5.789  ? ? ? HAB  MNR 59 
MNR HBB1 1HBB  H  0 0 N N N 16.554 31.889 4.534  ? ? ? HBB1 MNR 60 
MNR HBB2 2HBB  H  0 0 N N N 16.040 31.304 6.281  ? ? ? HBB2 MNR 61 
MNR HMC1 1HMC  H  0 0 N N N 9.192  29.088 7.354  ? ? ? HMC1 MNR 62 
MNR HMC2 2HMC  H  0 0 N N N 9.284  30.854 7.670  ? ? ? HMC2 MNR 63 
MNR HMC3 3HMC  H  0 0 N N N 10.731 29.971 7.078  ? ? ? HMC3 MNR 64 
MNR HAC  HAC   H  0 1 N N N 6.565  30.287 6.643  ? ? ? HAC  MNR 65 
MNR HBC1 1HBC  H  0 0 N N N 6.245  28.057 4.501  ? ? ? HBC1 MNR 66 
MNR HBC2 2HBC  H  0 0 N N N 5.258  28.544 6.071  ? ? ? HBC2 MNR 67 
MNR HMD1 1HMD  H  0 0 N N N 4.220  29.999 0.426  ? ? ? HMD1 MNR 68 
MNR HMD2 2HMD  H  0 0 N N N 3.767  31.735 0.533  ? ? ? HMD2 MNR 69 
MNR HMD3 3HMD  H  0 0 N N N 4.353  30.867 1.993  ? ? ? HMD3 MNR 70 
MNR HAD1 1HAD  H  0 0 N N N 4.752  31.297 -1.922 ? ? ? HAD1 MNR 71 
MNR HAD2 2HAD  H  0 0 N N N 6.308  31.754 -2.752 ? ? ? HAD2 MNR 72 
MNR HBD1 1HBD  H  0 0 N N N 5.898  34.097 -1.991 ? ? ? HBD1 MNR 73 
MNR HBD2 2HBD  H  0 0 N N N 4.246  33.560 -1.439 ? ? ? HBD2 MNR 74 
MNR H1D  H1D   H  0 1 N N N 3.589  34.625 -4.697 ? ? ? H1D  MNR 75 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MNR CHA C1A  SING Y N 1  
MNR CHA C4D  DOUB Y N 2  
MNR CHA HHA  SING N N 3  
MNR CHB C4A  DOUB Y N 4  
MNR CHB C1B  SING Y N 5  
MNR CHB HHB  SING N N 6  
MNR CHC C4B  SING Y N 7  
MNR CHC C1C  DOUB Y N 8  
MNR CHC HHC  SING N N 9  
MNR CHD C4C  SING Y N 10 
MNR CHD C1D  DOUB Y N 11 
MNR CHD HHD  SING N N 12 
MNR C1A C2A  SING N N 13 
MNR C1A NA   DOUB Y N 14 
MNR C2A C3A  DOUB N N 15 
MNR C2A CAA  SING N N 16 
MNR C3A C4A  SING N N 17 
MNR C3A CMA  SING N N 18 
MNR C4A NA   SING Y N 19 
MNR CMA HMA1 SING N N 20 
MNR CMA HMA2 SING N N 21 
MNR CMA HMA3 SING N N 22 
MNR CAA CBA  SING N N 23 
MNR CAA HAA1 SING N N 24 
MNR CAA HAA2 SING N N 25 
MNR CBA CGA  SING N N 26 
MNR CBA HBA1 SING N N 27 
MNR CBA HBA2 SING N N 28 
MNR CGA O1A  DOUB N N 29 
MNR CGA O2A  SING N N 30 
MNR O2A H2A  SING N N 31 
MNR C1B C2B  DOUB Y N 32 
MNR C1B NB   SING Y N 33 
MNR C2B C3B  SING Y N 34 
MNR C2B CMB  SING N N 35 
MNR C3B C4B  DOUB Y N 36 
MNR C3B CAB  SING N N 37 
MNR C4B NB   SING Y N 38 
MNR CMB HMB1 SING N N 39 
MNR CMB HMB2 SING N N 40 
MNR CMB HMB3 SING N N 41 
MNR CAB CBB  DOUB N N 42 
MNR CAB HAB  SING N N 43 
MNR CBB HBB1 SING N N 44 
MNR CBB HBB2 SING N N 45 
MNR C1C C2C  SING N N 46 
MNR C1C NC   SING Y N 47 
MNR C2C C3C  DOUB N N 48 
MNR C2C CMC  SING N N 49 
MNR C3C C4C  SING N N 50 
MNR C3C CAC  SING N N 51 
MNR C4C NC   DOUB Y N 52 
MNR CMC HMC1 SING N N 53 
MNR CMC HMC2 SING N N 54 
MNR CMC HMC3 SING N N 55 
MNR CAC CBC  DOUB N N 56 
MNR CAC HAC  SING N N 57 
MNR CBC HBC1 SING N N 58 
MNR CBC HBC2 SING N N 59 
MNR C1D C2D  SING Y N 60 
MNR C1D ND   SING Y N 61 
MNR C2D C3D  DOUB Y N 62 
MNR C2D CMD  SING N N 63 
MNR C3D C4D  SING Y N 64 
MNR C3D CAD  SING N N 65 
MNR C4D ND   SING Y N 66 
MNR CMD HMD1 SING N N 67 
MNR CMD HMD2 SING N N 68 
MNR CMD HMD3 SING N N 69 
MNR CAD CBD  SING N N 70 
MNR CAD HAD1 SING N N 71 
MNR CAD HAD2 SING N N 72 
MNR CBD CGD  SING N N 73 
MNR CBD HBD1 SING N N 74 
MNR CBD HBD2 SING N N 75 
MNR CGD O1D  SING N N 76 
MNR CGD O2D  DOUB N N 77 
MNR O1D H1D  SING N N 78 
MNR MN  NA   SING N N 79 
MNR MN  NB   SING N N 80 
MNR MN  NC   SING N N 81 
MNR MN  ND   SING N N 82 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MNR SMILES           ACDLabs              10.04 O=C(O)CCC5=C(c4cc3C(\C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)\C=C)C)C 
MNR InChI            InChI                1.02b 
;InChI=1/C34H34N4O4.Mn/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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Mn/h39,41H;/q-2;m/rC34H32MnN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/q+5/f/h40,42H
;
MNR InChIKey         InChI                1.02b UAPHVASSHGRKEN-KASLZUQGDG 
MNR SMILES_CANONICAL CACTVS               3.341 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46N2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C 
MNR SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46N2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C 
MNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C 
MNR SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C 
# 
_pdbx_chem_comp_identifier.comp_id           MNR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(5+)" 
# 
