data_FMI
# 
_chem_comp.id                                    FMI 
_chem_comp.name                                  "FE-(4-MESOPORPHYRINONE)-R-ISOMER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H36 Fe N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2004-02-18 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        636.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1S73 
_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 
FMI FE   FE    FE 0 0 N N N 28.251 92.370  52.191 1.004  0.058  -0.274 FE   FMI 1  
FMI NA   "N A" N  0 1 Y N N 29.096 94.154  51.656 -0.329 1.189  -0.867 NA   FMI 2  
FMI NB   "N B" N  1 1 N N N ?      ?       ?      1.928  1.201  0.859  NB   FMI 3  
FMI NC   "N C" N  1 1 N N N ?      ?       ?      2.410  -0.756 -1.151 NC   FMI 4  
FMI ND   "N D" N  0 1 N N N ?      ?       ?      -0.022 -1.436 0.113  ND   FMI 5  
FMI C1A  C1A   C  0 1 Y N N 28.854 94.869  50.503 -1.633 0.788  -1.068 C1A  FMI 6  
FMI CHA  CHA   C  0 1 N N N 27.932 94.528  49.522 -2.134 -0.420 -0.564 CHA  FMI 7  
FMI C4D  C4D   C  0 1 N N N 27.089 93.428  49.546 -1.397 -1.440 0.061  C4D  FMI 8  
FMI C1B  C1B   C  0 1 N N N 30.232 93.395  54.325 1.508  2.433  1.092  C1B  FMI 9  
FMI CHB  CHB   C  0 1 N N N 30.662 94.457  53.525 0.500  3.089  0.377  CHB  FMI 10 
FMI C4A  C4A   C  0 1 Y N N 30.134 94.803  52.291 -0.336 2.542  -0.603 C4A  FMI 11 
FMI C1C  C1C   C  0 1 N N N 27.282 90.172  54.061 3.682  -0.360 -1.005 C1C  FMI 12 
FMI CHC  CHC   C  0 1 N N N 28.244 90.480  55.014 4.093  0.435  0.083  CHC  FMI 13 
FMI C4B  C4B   C  0 1 N N N 29.138 91.537  54.986 3.267  1.110  0.993  C4B  FMI 14 
FMI C1D  C1D   C  0 1 N N N 26.011 91.633  50.216 0.426  -2.726 -0.086 C1D  FMI 15 
FMI CHD  CHD   C  0 1 N N N 25.550 90.582  50.998 1.555  -3.006 -0.861 CHD  FMI 16 
FMI C4C  C4C   C  0 1 N N N 26.034 90.233  52.253 2.423  -2.061 -1.458 C4C  FMI 17 
FMI C2A  C2A   C  0 1 Y N N 29.722 96.017  50.451 -2.227 1.917  -1.638 C2A  FMI 18 
FMI CAA  CAA   C  0 1 N N N 29.703 97.090  49.397 -3.511 1.946  -2.426 CAA  FMI 19 
FMI C3A  C3A   C  0 1 Y N N 30.540 95.949  51.521 -1.421 3.007  -1.347 C3A  FMI 20 
FMI CMA  CMA   C  0 1 N N N 31.651 96.931  51.882 -1.671 4.435  -1.758 CMA  FMI 21 
FMI CBA  CBA   C  0 1 N N N 28.556 98.071  49.544 -4.688 2.179  -1.477 CBA  FMI 22 
FMI CGA  CGA   C  0 1 N N N 28.566 99.110  48.447 -5.972 2.208  -2.265 CGA  FMI 23 
FMI O1A  O1A   O  0 1 N N N 29.623 99.750  48.258 -7.142 2.400  -1.636 O1A  FMI 24 
FMI O2A  O2A   O  0 1 N N N 27.529 99.285  47.776 -5.948 2.057  -3.464 O2A  FMI 25 
FMI C2B  C2B   C  0 1 N N R 30.667 93.063  55.753 2.424  2.952  2.176  C2B  FMI 26 
FMI CLB  CLB   C  0 1 N N N 32.115 92.509  55.585 2.913  4.363  1.841  CLB  FMI 27 
FMI CMB  CMB   C  0 1 N N N 30.666 94.442  56.458 1.719  2.934  3.534  CMB  FMI 28 
FMI CNB  CNB   C  0 1 N N N 29.162 94.691  56.731 2.669  3.464  4.609  CNB  FMI 29 
FMI C3B  C3B   C  0 1 N N N 30.001 91.862  56.088 3.590  1.953  2.152  C3B  FMI 30 
FMI OAB  OAB   O  0 1 N N N 30.198 91.512  57.385 4.540  1.879  2.903  OAB  FMI 31 
FMI C2C  C2C   C  0 1 N N N 26.280 89.141  54.206 4.385  -1.092 -2.048 C2C  FMI 32 
FMI CMC  CMC   C  0 1 N N N 26.121 88.258  55.448 5.689  -0.721 -2.706 CMC  FMI 33 
FMI C3C  C3C   C  0 1 N N N 25.512 89.173  53.089 3.600  -2.202 -2.305 C3C  FMI 34 
FMI CAC  CAC   C  0 1 N N N 24.380 88.405  52.777 3.900  -3.325 -3.264 CAC  FMI 35 
FMI CBC  CBC   C  0 1 N N N 23.997 87.118  53.355 4.563  -4.478 -2.508 CBC  FMI 36 
FMI C2D  C2D   C  0 1 N N N 25.591 91.900  48.860 -0.596 -3.502 0.464  C2D  FMI 37 
FMI CMD  CMD   C  0 1 N N N 24.606 91.058  48.050 -0.490 -4.945 0.883  CMD  FMI 38 
FMI C3D  C3D   C  0 1 N N N 26.259 93.003  48.446 -1.727 -2.703 0.555  C3D  FMI 39 
FMI CAD  CAD   C  0 1 N N N 26.180 93.697  47.068 -3.070 -3.124 1.092  CAD  FMI 40 
FMI CBD  CBD   C  0 1 N N N 25.275 94.925  47.113 -3.172 -2.740 2.569  CBD  FMI 41 
FMI CGD  CGD   C  0 1 N N N 25.201 95.668  45.789 -4.516 -3.160 3.106  CGD  FMI 42 
FMI O1D  O1D   O  0 1 N N N 24.537 96.729  45.752 -5.311 -3.711 2.382  O1D  FMI 43 
FMI O2D  O2D   O  0 1 N N N 25.797 95.203  44.793 -4.830 -2.923 4.390  O2D  FMI 44 
FMI HHA  HHA   H  0 1 N N N 27.866 95.179  48.663 -3.197 -0.584 -0.666 HHA  FMI 45 
FMI HHB  HHB   H  0 1 N N N 31.476 95.060  53.900 0.350  4.134  0.606  HHB  FMI 46 
FMI HHC  HHC   H  0 1 N N N 28.301 89.824  55.870 5.158  0.536  0.232  HHC  FMI 47 
FMI HHD  HHD   H  0 1 N N N 24.746 89.984  50.596 1.788  -4.048 -1.022 HHD  FMI 48 
FMI HAA1 HAA1  H  0 0 N N N 30.645 97.654  49.467 -3.470 2.752  -3.159 HAA1 FMI 49 
FMI HAA2 HAA2  H  0 0 N N N 29.576 96.588  48.427 -3.643 0.994  -2.941 HAA2 FMI 50 
FMI HMA1 HMA1  H  0 0 N N N 32.239 97.167  50.983 -1.203 4.622  -2.725 HMA1 FMI 51 
FMI HMA2 HMA2  H  0 0 N N N 31.208 97.854  52.283 -2.744 4.609  -1.834 HMA2 FMI 52 
FMI HMA3 HMA3  H  0 0 N N N 32.307 96.479  52.640 -1.245 5.108  -1.013 HMA3 FMI 53 
FMI HBA1 HBA1  H  0 0 N N N 27.608 97.516  49.496 -4.729 1.373  -0.744 HBA1 FMI 54 
FMI HBA2 HBA2  H  0 0 N N N 28.666 98.588  50.509 -4.556 3.131  -0.962 HBA2 FMI 55 
FMI H1A  H1A   H  0 1 N N N 29.498 100.365 47.544 -7.938 2.411  -2.184 H1A  FMI 56 
FMI HLB1 HLB1  H  0 0 N N N 32.336 92.379  54.515 2.057  5.032  1.752  HLB1 FMI 57 
FMI HLB2 HLB2  H  0 0 N N N 32.832 93.218  56.024 3.571  4.717  2.635  HLB2 FMI 58 
FMI HLB3 HLB3  H  0 0 N N N 32.198 91.539  56.097 3.459  4.344  0.898  HLB3 FMI 59 
FMI HMB1 HMB1  H  0 0 N N N 31.251 94.423  57.389 0.831  3.565  3.490  HMB1 FMI 60 
FMI HMB2 HMB2  H  0 0 N N N 31.132 95.235  55.855 1.427  1.913  3.778  HMB2 FMI 61 
FMI HNB1 HNB1  H  0 0 N N N 28.991 94.750  57.816 2.167  3.451  5.576  HNB1 FMI 62 
FMI HNB2 HNB2  H  0 0 N N N 28.856 95.636  56.260 3.557  2.833  4.652  HNB2 FMI 63 
FMI HNB3 HNB3  H  0 0 N N N 28.572 93.863  56.311 2.961  4.486  4.364  HNB3 FMI 64 
FMI HMC1 HMC1  H  0 0 N N N 26.083 87.201  55.145 6.515  -1.161 -2.148 HMC1 FMI 65 
FMI HMC2 HMC2  H  0 0 N N N 26.976 88.415  56.122 5.699  -1.098 -3.729 HMC2 FMI 66 
FMI HMC3 HMC3  H  0 0 N N N 25.189 88.523  55.969 5.794  0.363  -2.718 HMC3 FMI 67 
FMI HAC1 HAC1  H  0 0 N N N 23.536 89.067  53.021 2.972  -3.674 -3.717 HAC1 FMI 68 
FMI HAC2 HAC2  H  0 0 N N N 24.649 88.080  51.761 4.573  -2.967 -4.043 HAC2 FMI 69 
FMI HBC1 HBC1  H  0 0 N N N 23.901 86.370  52.554 5.491  -4.129 -2.055 HBC1 FMI 70 
FMI HBC2 HBC2  H  0 0 N N N 24.768 86.793  54.069 3.891  -4.836 -1.728 HBC2 FMI 71 
FMI HBC3 HBC3  H  0 0 N N N 23.034 87.223  53.876 4.781  -5.290 -3.201 HBC3 FMI 72 
FMI HMD1 HMD1  H  0 0 N N N 23.711 90.856  48.656 -0.181 -4.999 1.927  HMD1 FMI 73 
FMI HMD2 HMD2  H  0 0 N N N 24.317 91.606  47.141 -1.459 -5.430 0.766  HMD2 FMI 74 
FMI HMD3 HMD3  H  0 0 N N N 25.081 90.106  47.770 0.247  -5.451 0.259  HMD3 FMI 75 
FMI HAD1 HAD1  H  0 0 N N N 27.191 94.012  46.771 -3.859 -2.622 0.531  HAD1 FMI 76 
FMI HAD2 HAD2  H  0 0 N N N 25.760 92.983  46.344 -3.181 -4.203 0.989  HAD2 FMI 77 
FMI HBD1 HBD1  H  0 0 N N N 24.260 94.594  47.378 -2.384 -3.241 3.131  HBD1 FMI 78 
FMI HBD2 HBD2  H  0 0 N N N 25.700 95.618  47.854 -3.062 -1.660 2.673  HBD2 FMI 79 
FMI H2D  H2D   H  0 1 N N N 25.659 95.773  44.046 -5.704 -3.211 4.688  H2D  FMI 80 
# 
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 
FMI FE  NA   SING N N 1  
FMI FE  NB   SING N N 2  
FMI FE  NC   SING N N 3  
FMI FE  ND   SING N N 4  
FMI NA  C1A  SING Y N 5  
FMI NA  C4A  SING Y N 6  
FMI NB  C1B  SING N N 7  
FMI NB  C4B  DOUB N N 8  
FMI NC  C1C  SING N N 9  
FMI NC  C4C  DOUB N N 10 
FMI ND  C4D  SING N N 11 
FMI ND  C1D  SING N N 12 
FMI C1A CHA  SING N N 13 
FMI C1A C2A  DOUB Y N 14 
FMI CHA C4D  DOUB N N 15 
FMI CHA HHA  SING N N 16 
FMI C4D C3D  SING N N 17 
FMI C1B CHB  DOUB N N 18 
FMI C1B C2B  SING N N 19 
FMI CHB C4A  SING N N 20 
FMI CHB HHB  SING N N 21 
FMI C4A C3A  DOUB Y N 22 
FMI C1C CHC  DOUB N N 23 
FMI C1C C2C  SING N N 24 
FMI CHC C4B  SING N N 25 
FMI CHC HHC  SING N N 26 
FMI C4B C3B  SING N N 27 
FMI C1D CHD  DOUB N N 28 
FMI C1D C2D  SING N N 29 
FMI CHD C4C  SING N N 30 
FMI CHD HHD  SING N N 31 
FMI C4C C3C  SING N N 32 
FMI C2A CAA  SING N N 33 
FMI C2A C3A  SING Y N 34 
FMI CAA CBA  SING N N 35 
FMI CAA HAA1 SING N N 36 
FMI CAA HAA2 SING N N 37 
FMI C3A CMA  SING N N 38 
FMI CMA HMA1 SING N N 39 
FMI CMA HMA2 SING N N 40 
FMI CMA HMA3 SING N N 41 
FMI CBA CGA  SING N N 42 
FMI CBA HBA1 SING N N 43 
FMI CBA HBA2 SING N N 44 
FMI CGA O1A  SING N N 45 
FMI CGA O2A  DOUB N N 46 
FMI O1A H1A  SING N N 47 
FMI C2B CLB  SING N N 48 
FMI C2B CMB  SING N N 49 
FMI C2B C3B  SING N N 50 
FMI CLB HLB1 SING N N 51 
FMI CLB HLB2 SING N N 52 
FMI CLB HLB3 SING N N 53 
FMI CMB CNB  SING N N 54 
FMI CMB HMB1 SING N N 55 
FMI CMB HMB2 SING N N 56 
FMI CNB HNB1 SING N N 57 
FMI CNB HNB2 SING N N 58 
FMI CNB HNB3 SING N N 59 
FMI C3B OAB  DOUB N N 60 
FMI C2C CMC  SING N N 61 
FMI C2C C3C  DOUB N N 62 
FMI CMC HMC1 SING N N 63 
FMI CMC HMC2 SING N N 64 
FMI CMC HMC3 SING N N 65 
FMI C3C CAC  SING N N 66 
FMI CAC CBC  SING N N 67 
FMI CAC HAC1 SING N N 68 
FMI CAC HAC2 SING N N 69 
FMI CBC HBC1 SING N N 70 
FMI CBC HBC2 SING N N 71 
FMI CBC HBC3 SING N N 72 
FMI C2D CMD  SING N N 73 
FMI C2D C3D  DOUB N N 74 
FMI CMD HMD1 SING N N 75 
FMI CMD HMD2 SING N N 76 
FMI CMD HMD3 SING N N 77 
FMI C3D CAD  SING N N 78 
FMI CAD CBD  SING N N 79 
FMI CAD HAD1 SING N N 80 
FMI CAD HAD2 SING N N 81 
FMI CBD CGD  SING N N 82 
FMI CBD HBD1 SING N N 83 
FMI CBD HBD2 SING N N 84 
FMI CGD O1D  DOUB N N 85 
FMI CGD O2D  SING N N 86 
FMI O2D H2D  SING N N 87 
# 
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 
FMI SMILES           ACDLabs              10.04 "O=C(O)CCC=1C2=Cc4c(c(c3C=C8[N+]6=C(C=C7[N+]5=C(C=C(C=1C)N2[Fe]56n34)C(=C7C)CC)C(=O)C8(C)CC)C)CCC(=O)O" 
FMI SMILES_CANONICAL CACTVS               3.341 "CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O" 
FMI SMILES           CACTVS               3.341 "CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O" 
FMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)[C@@](C3=O)(C)CC)C" 
FMI SMILES           "OpenEye OEToolkits" 1.5.0 "CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C" 
FMI InChI            InChI                1.03  
"InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)24-14-29-33(43)34(6,8-2)30(38-29)16-25-19(5)22(10-12-32(41)42)28(37-25)15-27-21(9-11-31(39)40)18(4)23(36-27)13-26(20)35-24;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+4/p-2/t34-;/m1./s1" 
FMI InChIKey         InChI                1.03  RRFOXEHBNIETRO-MDYNBEAQSA-L 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FMI "SYSTEMATIC NAME" ACDLabs 10.04 "{3,3'-[(7R)-7,13-diethyl-3,7,12,17-tetramethyl-8-oxo-7,8-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron(2+)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FMI "Create component"  2004-02-18 RCSB 
FMI "Modify descriptor" 2011-06-04 RCSB 
# 
