data_MNH
# 
_chem_comp.id                                    MNH 
_chem_comp.name                                  "MANGANESE PROTOPORPHYRIN IX" 
_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                    4 
_chem_comp.pdbx_initial_date                     2005-09-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        615.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MNH MN   MN    MN 2 0 N N S 21.142 45.562 185.604 ? ? ? MN   MNH 1  
MNH CHA  CHA   C  0 1 Y N N 22.950 44.536 183.165 ? ? ? CHA  MNH 2  
MNH CHB  CHB   C  0 1 Y N N 20.040 47.997 183.673 ? ? ? CHB  MNH 3  
MNH CHC  CHC   C  0 1 Y N N 19.997 47.351 188.227 ? ? ? CHC  MNH 4  
MNH CHD  CHD   C  0 1 Y N N 22.856 43.849 187.610 ? ? ? CHD  MNH 5  
MNH NA   "N A" N  0 1 Y N N 21.455 46.204 183.623 ? ? ? NA   MNH 6  
MNH C1A  C1A   C  0 1 Y N N 22.160 45.541 182.650 ? ? ? C1A  MNH 7  
MNH C2A  C2A   C  0 1 Y N N 21.784 46.013 181.328 ? ? ? C2A  MNH 8  
MNH C3A  C3A   C  0 1 Y N N 20.964 47.076 181.447 ? ? ? C3A  MNH 9  
MNH C4A  C4A   C  0 1 Y N N 20.783 47.155 182.889 ? ? ? C4A  MNH 10 
MNH CMA  CMA   C  0 1 N N N 20.269 47.975 180.434 ? ? ? CMA  MNH 11 
MNH CAA  CAA   C  0 1 N N N 22.354 45.346 180.075 ? ? ? CAA  MNH 12 
MNH CBA  CBA   C  0 1 N N N 21.341 44.366 179.487 ? ? ? CBA  MNH 13 
MNH CGA  CGA   C  0 1 N N N 21.500 43.792 178.083 ? ? ? CGA  MNH 14 
MNH O1A  O1A   O  0 1 N N N 22.585 43.825 177.468 ? ? ? O1A  MNH 15 
MNH O2A  O2A   O  0 1 N N N 20.476 43.174 177.723 ? ? ? O2A  MNH 16 
MNH NB   "N B" N  1 1 Y N N 20.116 47.510 185.919 ? ? ? NB   MNH 17 
MNH C1B  C1B   C  0 1 Y N N 19.679 48.410 184.945 ? ? ? C1B  MNH 18 
MNH C2B  C2B   C  0 1 N N N 18.798 49.472 185.366 ? ? ? C2B  MNH 19 
MNH C3B  C3B   C  0 1 N N N 18.814 49.204 186.722 ? ? ? C3B  MNH 20 
MNH C4B  C4B   C  0 1 Y N N 19.604 48.039 187.095 ? ? ? C4B  MNH 21 
MNH CMB  CMB   C  0 1 N N N 18.159 50.469 184.373 ? ? ? CMB  MNH 22 
MNH CAB  CAB   C  0 1 N N N 18.020 50.049 187.715 ? ? ? CAB  MNH 23 
MNH CBB  CBB   C  0 1 N N N 17.651 51.464 188.128 ? ? ? CBB  MNH 24 
MNH NC   "N C" N  0 1 Y N N 21.420 45.587 187.746 ? ? ? NC   MNH 25 
MNH C1C  C1C   C  0 1 Y N N 20.778 46.323 188.718 ? ? ? C1C  MNH 26 
MNH C2C  C2C   C  0 1 Y N N 21.044 45.804 190.051 ? ? ? C2C  MNH 27 
MNH C3C  C3C   C  0 1 Y N N 21.881 44.769 189.878 ? ? ? C3C  MNH 28 
MNH C4C  C4C   C  0 1 Y N N 22.149 44.667 188.459 ? ? ? C4C  MNH 29 
MNH CMC  CMC   C  0 1 N N N 20.386 46.337 191.328 ? ? ? CMC  MNH 30 
MNH CAC  CAC   C  0 1 N N N 22.388 43.802 190.937 ? ? ? CAC  MNH 31 
MNH CBC  CBC   C  0 1 N N N 23.811 43.511 191.361 ? ? ? CBC  MNH 32 
MNH ND   "N D" N  1 1 Y N N 22.822 44.333 185.444 ? ? ? ND   MNH 33 
MNH C1D  C1D   C  0 1 Y N N 23.362 43.496 186.393 ? ? ? C1D  MNH 34 
MNH C2D  C2D   C  0 1 N N N 24.383 42.583 185.900 ? ? ? C2D  MNH 35 
MNH C3D  C3D   C  0 1 N N N 24.393 42.866 184.569 ? ? ? C3D  MNH 36 
MNH C4D  C4D   C  0 1 Y N N 23.444 43.913 184.299 ? ? ? C4D  MNH 37 
MNH CMD  CMD   C  0 1 N N N 25.168 41.571 186.738 ? ? ? CMD  MNH 38 
MNH CAD  CAD   C  0 1 N N N 25.216 42.184 183.479 ? ? ? CAD  MNH 39 
MNH CBD  CBD   C  0 1 N N N 26.577 42.826 183.264 ? ? ? CBD  MNH 40 
MNH CGD  CGD   C  0 1 N N N 27.327 42.396 182.026 ? ? ? CGD  MNH 41 
MNH O1D  O1D   O  0 1 N N N 27.247 41.250 181.554 ? ? ? O1D  MNH 42 
MNH O2D  O2D   O  0 1 N N N 27.926 43.306 181.404 ? ? ? O2D  MNH 43 
MNH HHA  HHA   H  0 1 N N N 23.361 44.005 182.319 ? ? ? HHA  MNH 44 
MNH HHB  HHB   H  0 1 N N N 19.484 48.622 182.990 ? ? ? HHB  MNH 45 
MNH HHC  HHC   H  0 1 N N N 19.487 47.798 189.068 ? ? ? HHC  MNH 46 
MNH HHD  HHD   H  0 1 N N N 23.195 43.054 188.258 ? ? ? HHD  MNH 47 
MNH HMA1 1HMA  H  0 0 N N N 19.302 47.531 180.153 ? ? ? HMA1 MNH 48 
MNH HMA2 2HMA  H  0 0 N N N 20.901 48.076 179.539 ? ? ? HMA2 MNH 49 
MNH HMA3 3HMA  H  0 0 N N N 20.101 48.967 180.878 ? ? ? HMA3 MNH 50 
MNH HAA1 1HAA  H  0 0 N N N 23.267 44.796 180.346 ? ? ? HAA1 MNH 51 
MNH HAA2 2HAA  H  0 0 N N N 22.585 46.119 179.327 ? ? ? HAA2 MNH 52 
MNH HBA1 1HBA  H  0 0 N N N 20.435 44.982 179.394 ? ? ? HBA1 MNH 53 
MNH HBA2 2HBA  H  0 0 N N N 21.344 43.498 180.163 ? ? ? HBA2 MNH 54 
MNH H1A  H1A   H  0 1 N N N 22.517 43.305 176.676 ? ? ? H1A  MNH 55 
MNH HMB1 1HMB  H  0 0 N N N 17.190 50.076 184.032 ? ? ? HMB1 MNH 56 
MNH HMB2 2HMB  H  0 0 N N N 18.825 50.603 183.508 ? ? ? HMB2 MNH 57 
MNH HMB3 3HMB  H  0 0 N N N 18.007 51.438 184.872 ? ? ? HMB3 MNH 58 
MNH HAB  HAB   H  0 1 N N N 17.523 49.372 188.394 ? ? ? HAB  MNH 59 
MNH HBB1 1HBB  H  0 0 N N N 18.012 52.344 187.617 ? ? ? HBB1 MNH 60 
MNH HBB2 2HBB  H  0 0 N N N 16.992 51.504 188.983 ? ? ? HBB2 MNH 61 
MNH HMC1 1HMC  H  0 0 N N N 19.625 45.622 191.674 ? ? ? HMC1 MNH 62 
MNH HMC2 2HMC  H  0 0 N N N 19.911 47.307 191.118 ? ? ? HMC2 MNH 63 
MNH HMC3 3HMC  H  0 0 N N N 21.150 46.465 192.109 ? ? ? HMC3 MNH 64 
MNH HAC  HAC   H  0 1 N N N 21.625 43.245 191.460 ? ? ? HAC  MNH 65 
MNH HBC1 1HBC  H  0 0 N N N 24.701 43.968 190.954 ? ? ? HBC1 MNH 66 
MNH HBC2 2HBC  H  0 0 N N N 23.779 42.766 192.142 ? ? ? HBC2 MNH 67 
MNH HMD1 1HMD  H  0 0 N N N 24.585 41.305 187.632 ? ? ? HMD1 MNH 68 
MNH HMD2 2HMD  H  0 0 N N N 26.127 42.014 187.044 ? ? ? HMD2 MNH 69 
MNH HMD3 3HMD  H  0 0 N N N 25.356 40.667 186.140 ? ? ? HMD3 MNH 70 
MNH HAD1 1HAD  H  0 0 N N N 24.656 42.279 182.537 ? ? ? HAD1 MNH 71 
MNH HAD2 2HAD  H  0 0 N N N 25.373 41.135 183.772 ? ? ? HAD2 MNH 72 
MNH HBD1 1HBD  H  0 0 N N N 27.196 42.506 184.115 ? ? ? HBD1 MNH 73 
MNH HBD2 2HBD  H  0 0 N N N 26.419 43.912 183.190 ? ? ? HBD2 MNH 74 
MNH H2D  H2D   H  0 1 N N N 28.265 42.961 180.586 ? ? ? H2D  MNH 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 
MNH MN  NA   SING N N 1  
MNH MN  NB   SING N N 2  
MNH MN  NC   SING N N 3  
MNH MN  ND   SING N N 4  
MNH CHA C1A  DOUB Y N 5  
MNH CHA C4D  SING Y N 6  
MNH CHA HHA  SING N N 7  
MNH CHB C4A  DOUB Y N 8  
MNH CHB C1B  SING Y N 9  
MNH CHB HHB  SING N N 10 
MNH CHC C4B  DOUB Y N 11 
MNH CHC C1C  SING Y N 12 
MNH CHC HHC  SING N N 13 
MNH CHD C4C  SING Y N 14 
MNH CHD C1D  DOUB Y N 15 
MNH CHD HHD  SING N N 16 
MNH NA  C1A  SING Y N 17 
MNH NA  C4A  SING Y N 18 
MNH C1A C2A  SING Y N 19 
MNH C2A C3A  DOUB Y N 20 
MNH C2A CAA  SING N N 21 
MNH C3A C4A  SING Y N 22 
MNH C3A CMA  SING N N 23 
MNH CMA HMA1 SING N N 24 
MNH CMA HMA2 SING N N 25 
MNH CMA HMA3 SING N N 26 
MNH CAA CBA  SING N N 27 
MNH CAA HAA1 SING N N 28 
MNH CAA HAA2 SING N N 29 
MNH CBA CGA  SING N N 30 
MNH CBA HBA1 SING N N 31 
MNH CBA HBA2 SING N N 32 
MNH CGA O1A  SING N N 33 
MNH CGA O2A  DOUB N N 34 
MNH O1A H1A  SING N N 35 
MNH NB  C1B  DOUB Y N 36 
MNH NB  C4B  SING Y N 37 
MNH C1B C2B  SING N N 38 
MNH C2B C3B  DOUB N N 39 
MNH C2B CMB  SING N N 40 
MNH C3B C4B  SING N N 41 
MNH C3B CAB  SING N N 42 
MNH CMB HMB1 SING N N 43 
MNH CMB HMB2 SING N N 44 
MNH CMB HMB3 SING N N 45 
MNH CAB CBB  DOUB N N 46 
MNH CAB HAB  SING N N 47 
MNH CBB HBB1 SING N N 48 
MNH CBB HBB2 SING N N 49 
MNH NC  C1C  SING Y N 50 
MNH NC  C4C  SING Y N 51 
MNH C1C C2C  DOUB Y N 52 
MNH C2C C3C  SING Y N 53 
MNH C2C CMC  SING N N 54 
MNH C3C C4C  DOUB Y N 55 
MNH C3C CAC  SING N N 56 
MNH CMC HMC1 SING N N 57 
MNH CMC HMC2 SING N N 58 
MNH CMC HMC3 SING N N 59 
MNH CAC CBC  DOUB N N 60 
MNH CAC HAC  SING N N 61 
MNH CBC HBC1 SING N N 62 
MNH CBC HBC2 SING N N 63 
MNH ND  C1D  SING Y N 64 
MNH ND  C4D  DOUB Y N 65 
MNH C1D C2D  SING N N 66 
MNH C2D C3D  DOUB N N 67 
MNH C2D CMD  SING N N 68 
MNH C3D C4D  SING N N 69 
MNH C3D CAD  SING N N 70 
MNH CMD HMD1 SING N N 71 
MNH CMD HMD2 SING N N 72 
MNH CMD HMD3 SING N N 73 
MNH CAD CBD  SING N N 74 
MNH CAD HAD1 SING N N 75 
MNH CAD HAD2 SING N N 76 
MNH CBD CGD  SING N N 77 
MNH CBD HBD1 SING N N 78 
MNH CBD HBD2 SING N N 79 
MNH CGD O1D  DOUB N N 80 
MNH CGD O2D  SING N N 81 
MNH O2D H2D  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 
MNH SMILES           ACDLabs              10.04 O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)\C=C)C)\C=C 
MNH 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;+6/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+4/f/h40,42H
;
MNH InChIKey         InChI                1.02b UIBYYPDLEONCGQ-UQXNMLBSDV 
MNH SMILES_CANONICAL CACTVS               3.341 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Mn@@++]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C 
MNH SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Mn++]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C 
MNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C 
MNH SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+2]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           MNH 
_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(4+)" 
# 
