data_MP1
# 
_chem_comp.id                                    MP1 
_chem_comp.name                                  "N-METHYLMESOPORPHYRIN CONTAINING COPPER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H39 Cu N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        643.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MP1 
_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        1C9E 
_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 
MP1 CU   CU   CU 0 0 N N N 15.439 18.676 9.666  ? ? ? CU   MP1 1  
MP1 C1   C1   C  0 1 N N N 16.099 18.842 12.179 ? ? ? C1   MP1 2  
MP1 N1   N1   N  0 1 N N R 14.878 19.640 11.528 ? ? ? N1   MP1 3  
MP1 C11  C11  C  0 1 Y N N 13.576 19.327 12.201 ? ? ? C11  MP1 4  
MP1 C12  C12  C  0 1 Y N N 12.859 20.592 12.516 ? ? ? C12  MP1 5  
MP1 C13  C13  C  0 1 Y N N 13.706 21.640 12.031 ? ? ? C13  MP1 6  
MP1 C14  C14  C  0 1 Y N N 14.949 21.016 11.412 ? ? ? C14  MP1 7  
MP1 C15  C15  C  0 1 Y N N 15.985 21.812 10.819 ? ? ? C15  MP1 8  
MP1 C16  C16  C  0 1 N N N 11.450 20.619 13.202 ? ? ? C16  MP1 9  
MP1 C17  C17  C  0 1 N N N 13.544 23.189 12.064 ? ? ? C17  MP1 10 
MP1 C18  C18  C  0 1 N N N 13.388 23.668 13.555 ? ? ? C18  MP1 11 
MP1 N2   N2   N  0 1 Y N N 16.720 20.105 9.275  ? ? ? N2   MP1 12 
MP1 C21  C21  C  0 1 Y N N 16.839 21.350 9.810  ? ? ? C21  MP1 13 
MP1 C22  C22  C  0 1 N N N 17.940 22.095 9.126  ? ? ? C22  MP1 14 
MP1 C23  C23  C  0 1 N N N 18.566 21.181 8.131  ? ? ? C23  MP1 15 
MP1 C24  C24  C  0 1 Y N N 17.783 20.013 8.259  ? ? ? C24  MP1 16 
MP1 C25  C25  C  0 1 Y N N 18.088 18.957 7.407  ? ? ? C25  MP1 17 
MP1 C26  C26  C  0 1 N N N 18.358 23.530 9.433  ? ? ? C26  MP1 18 
MP1 C27  C27  C  0 1 N N N 19.747 21.265 7.065  ? ? ? C27  MP1 19 
MP1 C28  C28  C  0 1 N N N 21.200 21.123 7.605  ? ? ? C28  MP1 20 
MP1 N3   N3   N  0 1 Y N N 16.370 17.509 8.241  ? ? ? N3   MP1 21 
MP1 C31  C31  C  0 1 Y N N 17.408 17.812 7.388  ? ? ? C31  MP1 22 
MP1 C32  C32  C  0 1 Y N N 17.730 16.761 6.329  ? ? ? C32  MP1 23 
MP1 C33  C33  C  0 1 Y N N 16.775 15.770 6.677  ? ? ? C33  MP1 24 
MP1 C34  C34  C  0 1 Y N N 15.936 16.199 7.806  ? ? ? C34  MP1 25 
MP1 C35  C35  C  0 1 Y N N 14.871 15.495 8.389  ? ? ? C35  MP1 26 
MP1 C36  C36  C  0 1 N N N 18.615 16.943 4.974  ? ? ? C36  MP1 27 
MP1 C37  C37  C  0 1 N N N 16.547 14.438 5.982  ? ? ? C37  MP1 28 
MP1 C38  C38  C  0 1 N N N 17.229 13.164 6.384  ? ? ? C38  MP1 29 
MP1 C39  C39  C  0 1 N N N 16.888 11.887 5.601  ? ? ? C39  MP1 30 
MP1 O31  O31  O  0 1 N N N 17.705 11.435 4.764  ? ? ? O31  MP1 31 
MP1 O32  O32  O  0 1 N N N 15.807 11.320 5.843  ? ? ? O32  MP1 32 
MP1 N4   N4   N  0 1 Y N N 14.189 17.073 10.381 ? ? ? N4   MP1 33 
MP1 C41  C41  C  0 1 Y N N 14.141 15.871 9.655  ? ? ? C41  MP1 34 
MP1 C42  C42  C  0 1 N N N 13.182 15.021 10.306 ? ? ? C42  MP1 35 
MP1 C43  C43  C  0 1 N N N 12.663 15.611 11.435 ? ? ? C43  MP1 36 
MP1 C44  C44  C  0 1 Y N N 13.272 16.960 11.478 ? ? ? C44  MP1 37 
MP1 C45  C45  C  0 1 Y N N 12.975 18.033 12.420 ? ? ? C45  MP1 38 
MP1 C46  C46  C  0 1 N N N 11.665 14.905 12.269 ? ? ? C46  MP1 39 
MP1 C47  C47  C  0 1 N N N 12.848 13.707 9.747  ? ? ? C47  MP1 40 
MP1 C48  C48  C  0 1 N N N 11.729 13.963 8.664  ? ? ? C48  MP1 41 
MP1 C49  C49  C  0 1 N N N 11.235 12.732 7.913  ? ? ? C49  MP1 42 
MP1 O41  O41  O  0 1 N N N 11.809 12.473 6.841  ? ? ? O41  MP1 43 
MP1 O42  O42  O  0 1 N N N 10.267 12.067 8.349  ? ? ? O42  MP1 44 
MP1 H11  1H1  H  0 1 N N N 15.810 19.337 13.135 ? ? ? H11  MP1 45 
MP1 H12  2H1  H  0 1 N N N 16.187 17.733 12.095 ? ? ? H12  MP1 46 
MP1 H13  3H1  H  0 1 N N N 17.133 18.914 11.768 ? ? ? H13  MP1 47 
MP1 H15  H15  H  0 1 N N N 16.135 22.849 11.162 ? ? ? H15  MP1 48 
MP1 H161 1H16 H  0 0 N N N 10.912 21.567 13.438 ? ? ? H161 MP1 49 
MP1 H162 2H16 H  0 0 N N N 10.765 19.989 12.586 ? ? ? H162 MP1 50 
MP1 H163 3H16 H  0 0 N N N 11.526 20.032 14.147 ? ? ? H163 MP1 51 
MP1 H171 1H17 H  0 0 N N N 14.377 23.711 11.538 ? ? ? H171 MP1 52 
MP1 H172 2H17 H  0 0 N N N 12.704 23.538 11.418 ? ? ? H172 MP1 53 
MP1 H181 1H18 H  0 0 N N N 13.272 24.776 13.578 ? ? ? H181 MP1 54 
MP1 H182 2H18 H  0 0 N N N 12.554 23.145 14.080 ? ? ? H182 MP1 55 
MP1 H183 3H18 H  0 0 N N N 14.227 23.318 14.200 ? ? ? H183 MP1 56 
MP1 H25  H25  H  0 1 N N N 18.928 19.032 6.696  ? ? ? H25  MP1 57 
MP1 H261 1H26 H  0 0 N N N 19.179 24.085 8.922  ? ? ? H261 MP1 58 
MP1 H262 2H26 H  0 0 N N N 17.440 24.156 9.336  ? ? ? H262 MP1 59 
MP1 H263 3H26 H  0 0 N N N 18.575 23.571 10.525 ? ? ? H263 MP1 60 
MP1 H271 1H27 H  0 0 N N N 19.574 20.513 6.259  ? ? ? H271 MP1 61 
MP1 H272 2H27 H  0 0 N N N 19.657 22.213 6.485  ? ? ? H272 MP1 62 
MP1 H281 1H28 H  0 0 N N N 22.026 21.181 6.858  ? ? ? H281 MP1 63 
MP1 H282 2H28 H  0 0 N N N 21.372 21.874 8.410  ? ? ? H282 MP1 64 
MP1 H283 3H28 H  0 0 N N N 21.289 20.174 8.184  ? ? ? H283 MP1 65 
MP1 H35  H35  H  0 1 N N N 14.591 14.593 7.818  ? ? ? H35  MP1 66 
MP1 H361 1H36 H  0 0 N N N 18.850 16.175 4.200  ? ? ? H361 MP1 67 
MP1 H362 2H36 H  0 0 N N N 18.153 17.795 4.423  ? ? ? H362 MP1 68 
MP1 H363 3H36 H  0 0 N N N 19.598 17.347 5.307  ? ? ? H363 MP1 69 
MP1 H371 1H37 H  0 0 N N N 15.449 14.242 5.995  ? ? ? H371 MP1 70 
MP1 H372 2H37 H  0 0 N N N 16.751 14.593 4.896  ? ? ? H372 MP1 71 
MP1 H381 1H38 H  0 0 N N N 18.333 13.319 6.367  ? ? ? H381 MP1 72 
MP1 H382 2H38 H  0 0 N N N 17.056 12.983 7.470  ? ? ? H382 MP1 73 
MP1 HO31 HO31 H  0 0 N N N 17.494 10.645 4.279  ? ? ? HO31 MP1 74 
MP1 H45  H45  H  0 1 N N N 12.307 17.868 13.282 ? ? ? H45  MP1 75 
MP1 H461 1H46 H  0 0 N N N 11.244 15.383 13.184 ? ? ? H461 MP1 76 
MP1 H462 2H46 H  0 0 N N N 10.815 14.603 11.613 ? ? ? H462 MP1 77 
MP1 H463 3H46 H  0 0 N N N 12.091 13.916 12.558 ? ? ? H463 MP1 78 
MP1 H471 1H47 H  0 0 N N N 13.732 13.155 9.350  ? ? ? H471 MP1 79 
MP1 H472 2H47 H  0 0 N N N 12.555 12.957 10.518 ? ? ? H472 MP1 80 
MP1 H481 1H48 H  0 0 N N N 10.866 14.494 9.128  ? ? ? H481 MP1 81 
MP1 H482 2H48 H  0 0 N N N 12.073 14.736 7.938  ? ? ? H482 MP1 82 
MP1 HO41 HO41 H  0 0 N N N 11.501 11.705 6.372  ? ? ? HO41 MP1 83 
# 
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 
MP1 CU  N1   SING N N 1  
MP1 CU  N2   SING N N 2  
MP1 CU  N3   SING N N 3  
MP1 CU  N4   SING N N 4  
MP1 C1  N1   SING N N 5  
MP1 C1  H11  SING N N 6  
MP1 C1  H12  SING N N 7  
MP1 C1  H13  SING N N 8  
MP1 N1  C11  SING N N 9  
MP1 N1  C14  SING N N 10 
MP1 C11 C12  DOUB Y N 11 
MP1 C11 C45  SING Y N 12 
MP1 C12 C13  SING Y N 13 
MP1 C12 C16  SING N N 14 
MP1 C13 C14  DOUB Y N 15 
MP1 C13 C17  SING N N 16 
MP1 C14 C15  SING Y N 17 
MP1 C15 C21  DOUB Y N 18 
MP1 C15 H15  SING N N 19 
MP1 C16 H161 SING N N 20 
MP1 C16 H162 SING N N 21 
MP1 C16 H163 SING N N 22 
MP1 C17 C18  SING N N 23 
MP1 C17 H171 SING N N 24 
MP1 C17 H172 SING N N 25 
MP1 C18 H181 SING N N 26 
MP1 C18 H182 SING N N 27 
MP1 C18 H183 SING N N 28 
MP1 N2  C21  SING Y N 29 
MP1 N2  C24  DOUB Y N 30 
MP1 C21 C22  SING N N 31 
MP1 C22 C23  DOUB N N 32 
MP1 C22 C26  SING N N 33 
MP1 C23 C24  SING N N 34 
MP1 C23 C27  SING N N 35 
MP1 C24 C25  SING Y N 36 
MP1 C25 C31  DOUB Y N 37 
MP1 C25 H25  SING N N 38 
MP1 C26 H261 SING N N 39 
MP1 C26 H262 SING N N 40 
MP1 C26 H263 SING N N 41 
MP1 C27 C28  SING N N 42 
MP1 C27 H271 SING N N 43 
MP1 C27 H272 SING N N 44 
MP1 C28 H281 SING N N 45 
MP1 C28 H282 SING N N 46 
MP1 C28 H283 SING N N 47 
MP1 N3  C31  SING Y N 48 
MP1 N3  C34  SING Y N 49 
MP1 C31 C32  SING Y N 50 
MP1 C32 C33  DOUB Y N 51 
MP1 C32 C36  SING N N 52 
MP1 C33 C34  SING Y N 53 
MP1 C33 C37  SING N N 54 
MP1 C34 C35  DOUB Y N 55 
MP1 C35 C41  SING Y N 56 
MP1 C35 H35  SING N N 57 
MP1 C36 H361 SING N N 58 
MP1 C36 H362 SING N N 59 
MP1 C36 H363 SING N N 60 
MP1 C37 C38  SING N N 61 
MP1 C37 H371 SING N N 62 
MP1 C37 H372 SING N N 63 
MP1 C38 C39  SING N N 64 
MP1 C38 H381 SING N N 65 
MP1 C38 H382 SING N N 66 
MP1 C39 O31  SING N N 67 
MP1 C39 O32  DOUB N N 68 
MP1 O31 HO31 SING N N 69 
MP1 N4  C41  DOUB Y N 70 
MP1 N4  C44  SING Y N 71 
MP1 C41 C42  SING N N 72 
MP1 C42 C43  DOUB N N 73 
MP1 C42 C47  SING N N 74 
MP1 C43 C44  SING N N 75 
MP1 C43 C46  SING N N 76 
MP1 C44 C45  DOUB Y N 77 
MP1 C45 H45  SING N N 78 
MP1 C46 H461 SING N N 79 
MP1 C46 H462 SING N N 80 
MP1 C46 H463 SING N N 81 
MP1 C47 C48  SING N N 82 
MP1 C47 H471 SING N N 83 
MP1 C47 H472 SING N N 84 
MP1 C48 C49  SING N N 85 
MP1 C48 H481 SING N N 86 
MP1 C48 H482 SING N N 87 
MP1 C49 O41  SING N N 88 
MP1 C49 O42  DOUB N N 89 
MP1 O41 HO41 SING N N 90 
# 
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 
MP1 InChI            InChI                1.02b 
;InChI=1/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;/fC35H39N4O4.Cu/h40,42H;/q-1;m/rC35H39CuN4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32-16-27-20(5)25(11-13-35(43)44)31-15-30-24(10-12-34(41)42)19(4)26-14-29(22)38(28)36(37(26)30,39(27)31)40(32,33)7/h14-17H,8-13H2,1-7H3,(H,41,42)(H,43,44)/f/h41,43H
;
MP1 InChIKey         InChI                1.02b CTVHSHALRXJQNK-GADMLGSJDS 
MP1 SMILES_CANONICAL CACTVS               3.341 CCC1=C(C)C2=Cc3n4(C)|[Cu]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CC)C(=C8CCC(O)=O)C)c(CCC(O)=O)c7C 
MP1 SMILES           CACTVS               3.341 CCC1=C(C)C2=Cc3n4(C)|[Cu]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CC)C(=C8CCC(O)=O)C)c(CCC(O)=O)c7C 
MP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=C(C2=CC3=C(C(=C4[N@]3([Cu@@]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C 
MP1 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C 
# 
