data_A1L0F
# 
_chem_comp.id                                    A1L0F 
_chem_comp.name                                  "Mg-2,4-divinyl-phaeoporphyrin a5-monometyl ester" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H30 Mg N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        610.941 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        8YHY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1L0F C6  C1  C  0 1 Y N N N N N 90.543 94.333  95.449  ? ? ? C6  A1L0F 1  
A1L0F C7  C2  C  0 1 Y N N N N N 90.961 94.020  94.139  ? ? ? C7  A1L0F 2  
A1L0F C2  C3  C  0 1 N N N N N N 93.249 97.698  89.994  ? ? ? C2  A1L0F 3  
A1L0F N4  N1  N  0 1 N N N N N N 92.093 97.746  91.913  ? ? ? N4  A1L0F 4  
A1L0F C1  C4  C  0 1 N N N N N N 92.796 96.424  90.200  ? ? ? C1  A1L0F 5  
A1L0F C10 C5  C  0 1 Y N N N N N 90.592 95.717  95.552  ? ? ? C10 A1L0F 6  
A1L0F C11 C6  C  0 1 N N N N N N 91.904 95.354  92.175  ? ? ? C11 A1L0F 7  
A1L0F C12 C7  C  0 1 N N N N N N 90.404 99.830  97.836  ? ? ? C12 A1L0F 8  
A1L0F C13 C8  C  0 1 N N N N N N 89.998 98.536  98.056  ? ? ? C13 A1L0F 9  
A1L0F C14 C9  C  0 1 N N N N N N 90.342 97.796  96.851  ? ? ? C14 A1L0F 10 
A1L0F C16 C10 C  0 1 N N N N N N 90.729 99.941  96.454  ? ? ? C16 A1L0F 11 
A1L0F C17 C11 C  0 1 N N N N N N 90.231 96.461  96.759  ? ? ? C17 A1L0F 12 
A1L0F C18 C12 C  0 1 N N N N N N 92.785 101.921 92.617  ? ? ? C18 A1L0F 13 
A1L0F C19 C13 C  0 1 N N N N N N 92.533 102.309 93.912  ? ? ? C19 A1L0F 14 
A1L0F C20 C14 C  0 1 N N N N N N 91.872 101.154 94.498  ? ? ? C20 A1L0F 15 
A1L0F C22 C15 C  0 1 N N N N N N 92.534 100.525 92.543  ? ? ? C22 A1L0F 16 
A1L0F C23 C16 C  0 1 N N N N N N 92.990 99.957  91.367  ? ? ? C23 A1L0F 17 
A1L0F C24 C17 C  0 1 N N N N N N 91.288 101.188 95.756  ? ? ? C24 A1L0F 18 
A1L0F C26 C18 C  0 1 N N N N N N 89.336 97.925  99.250  ? ? ? C26 A1L0F 19 
A1L0F C27 C19 C  0 1 N N N N N N 89.733 100.909 98.599  ? ? ? C27 A1L0F 20 
A1L0F C28 C20 C  0 1 N N N N N N 90.189 101.233 99.813  ? ? ? C28 A1L0F 21 
A1L0F C29 C21 C  0 1 N N N N N N 90.123 93.414  96.522  ? ? ? C29 A1L0F 22 
A1L0F C3  C22 C  0 1 N N N N N N 92.783 98.585  91.117  ? ? ? C3  A1L0F 23 
A1L0F C30 C23 C  0 1 N N N N N N 90.203 92.092  96.438  ? ? ? C30 A1L0F 24 
A1L0F C31 C24 C  0 1 N N N N N N 91.025 92.689  93.490  ? ? ? C31 A1L0F 25 
A1L0F C32 C25 C  0 1 N N N N N N 93.011 95.205  89.372  ? ? ? C32 A1L0F 26 
A1L0F C33 C26 C  0 1 N N N N N N 94.082 98.061  88.812  ? ? ? C33 A1L0F 27 
A1L0F C34 C27 C  0 1 N N N N N N 93.631 102.180 91.410  ? ? ? C34 A1L0F 28 
A1L0F C35 C28 C  0 1 N N R N N N 93.634 100.988 90.613  ? ? ? C35 A1L0F 29 
A1L0F C37 C29 C  0 1 N N N N N N 92.835 103.621 94.542  ? ? ? C37 A1L0F 30 
A1L0F C38 C30 C  0 1 N N N N N N 92.860 101.277 89.322  ? ? ? C38 A1L0F 31 
A1L0F C41 C31 C  0 1 N N N N N N 93.113 102.306 87.176  ? ? ? C41 A1L0F 32 
A1L0F C42 C32 C  0 1 N N N N N N 93.166 98.351  87.641  ? ? ? C42 A1L0F 33 
A1L0F C43 C33 C  0 1 N N N N N N 93.921 98.705  86.402  ? ? ? C43 A1L0F 34 
A1L0F C5  C34 C  0 1 N N N N N N 92.020 96.465  91.430  ? ? ? C5  A1L0F 35 
A1L0F C8  C35 C  0 1 Y N N N N N 91.304 95.207  93.532  ? ? ? C8  A1L0F 36 
A1L0F N15 N2  N  0 1 N N N N N N 90.789 98.725  95.878  ? ? ? N15 A1L0F 37 
A1L0F N21 N3  N  0 1 N N R N N N 91.914 100.116 93.613  ? ? ? N21 A1L0F 38 
A1L0F N9  N4  N  0 1 Y N N N N N 91.006 96.246  94.364  ? ? ? N9  A1L0F 39 
A1L0F O36 O1  O  0 1 N N N N N N 94.193 103.254 91.180  ? ? ? O36 A1L0F 40 
A1L0F O39 O2  O  0 1 N N N N N N 91.668 101.051 89.228  ? ? ? O39 A1L0F 41 
A1L0F O40 O3  O  0 1 N N N N N N 93.631 101.795 88.345  ? ? ? O40 A1L0F 42 
A1L0F O44 O4  O  0 1 N N N N N N 93.319 98.635  85.327  ? ? ? O44 A1L0F 43 
A1L0F O45 O5  O  0 1 N N N N N N 95.114 99.051  86.505  ? ? ? O45 A1L0F 44 
A1L0F MG  MG1 MG 0 0 N N N N N N 91.141 98.221  93.806  ? ? ? MG  A1L0F 45 
A1L0F H1  H1  H  0 1 N N N N N N 92.296 94.449  91.734  ? ? ? H1  A1L0F 46 
A1L0F H2  H2  H  0 1 N N N N N N 89.859 95.913  97.612  ? ? ? H2  A1L0F 47 
A1L0F H3  H3  H  0 1 N N N N N N 91.224 102.137 96.268  ? ? ? H3  A1L0F 48 
A1L0F H4  H4  H  0 1 N N N N N N 89.159 96.855  99.064  ? ? ? H4  A1L0F 49 
A1L0F H5  H5  H  0 1 N N N N N N 89.986 98.042  100.129 ? ? ? H5  A1L0F 50 
A1L0F H6  H6  H  0 1 N N N N N N 88.376 98.429  99.435  ? ? ? H6  A1L0F 51 
A1L0F H7  H7  H  0 1 N N N N N N 88.884 101.428 98.178  ? ? ? H7  A1L0F 52 
A1L0F H8  H8  H  0 1 N N N N N N 89.708 102.018 100.379 ? ? ? H8  A1L0F 53 
A1L0F H9  H9  H  0 1 N N N N N N 91.038 100.710 100.228 ? ? ? H9  A1L0F 54 
A1L0F H10 H10 H  0 1 N N N N N N 89.726 93.842  97.431  ? ? ? H10 A1L0F 55 
A1L0F H11 H11 H  0 1 N N N N N N 89.877 91.478  97.264  ? ? ? H11 A1L0F 56 
A1L0F H12 H12 H  0 1 N N N N N N 90.595 91.630  95.544  ? ? ? H12 A1L0F 57 
A1L0F H13 H13 H  0 1 N N N N N N 90.066 92.475  92.995  ? ? ? H13 A1L0F 58 
A1L0F H14 H14 H  0 1 N N N N N N 91.832 92.684  92.743  ? ? ? H14 A1L0F 59 
A1L0F H15 H15 H  0 1 N N N N N N 91.225 91.920  94.250  ? ? ? H15 A1L0F 60 
A1L0F H16 H16 H  0 1 N N N N N N 92.500 94.350  89.838  ? ? ? H16 A1L0F 61 
A1L0F H17 H17 H  0 1 N N N N N N 92.604 95.370  88.364  ? ? ? H17 A1L0F 62 
A1L0F H18 H18 H  0 1 N N N N N N 94.088 94.994  89.303  ? ? ? H18 A1L0F 63 
A1L0F H19 H19 H  0 1 N N N N N N 94.682 98.954  89.042  ? ? ? H19 A1L0F 64 
A1L0F H20 H20 H  0 1 N N N N N N 94.751 97.225  88.560  ? ? ? H20 A1L0F 65 
A1L0F H21 H21 H  0 1 N N N N N N 94.664 100.696 90.359  ? ? ? H21 A1L0F 66 
A1L0F H22 H22 H  0 1 N N N N N N 92.507 103.608 95.592  ? ? ? H22 A1L0F 67 
A1L0F H23 H23 H  0 1 N N N N N N 93.918 103.808 94.499  ? ? ? H23 A1L0F 68 
A1L0F H24 H24 H  0 1 N N N N N N 92.304 104.418 94.002  ? ? ? H24 A1L0F 69 
A1L0F H25 H25 H  0 1 N N N N N N 93.933 102.668 86.538  ? ? ? H25 A1L0F 70 
A1L0F H26 H26 H  0 1 N N N N N N 92.557 101.518 86.646  ? ? ? H26 A1L0F 71 
A1L0F H27 H27 H  0 1 N N N N N N 92.435 103.140 87.409  ? ? ? H27 A1L0F 72 
A1L0F H28 H28 H  0 1 N N N N N N 92.556 97.458  87.440  ? ? ? H28 A1L0F 73 
A1L0F H29 H29 H  0 1 N N N N N N 92.509 99.192  87.907  ? ? ? H29 A1L0F 74 
A1L0F H30 H30 H  0 1 N N N N N N 95.464 99.244  85.643  ? ? ? H30 A1L0F 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 
A1L0F C6  C7  SING Y N 1  
A1L0F C6  C10 DOUB Y N 2  
A1L0F C6  C29 SING N N 3  
A1L0F C7  C31 SING N N 4  
A1L0F C7  C8  DOUB Y N 5  
A1L0F C2  C1  DOUB N N 6  
A1L0F C2  C3  SING N N 7  
A1L0F C2  C33 SING N N 8  
A1L0F N4  C3  DOUB N N 9  
A1L0F N4  C5  SING N N 10 
A1L0F N4  MG  SING N N 11 
A1L0F C1  C32 SING N N 12 
A1L0F C1  C5  SING N N 13 
A1L0F C10 C17 SING N N 14 
A1L0F C10 N9  SING Y N 15 
A1L0F C11 C5  DOUB N N 16 
A1L0F C11 C8  SING N N 17 
A1L0F C12 C13 DOUB N N 18 
A1L0F C12 C16 SING N N 19 
A1L0F C12 C27 SING N N 20 
A1L0F C13 C14 SING N N 21 
A1L0F C13 C26 SING N N 22 
A1L0F C14 C17 DOUB N N 23 
A1L0F C14 N15 SING N N 24 
A1L0F C16 C24 SING N N 25 
A1L0F C16 N15 DOUB N N 26 
A1L0F C18 C19 DOUB N N 27 
A1L0F C18 C22 SING N N 28 
A1L0F C18 C34 SING N N 29 
A1L0F C19 C20 SING N N 30 
A1L0F C19 C37 SING N N 31 
A1L0F C20 C24 DOUB N N 32 
A1L0F C20 N21 SING N N 33 
A1L0F C22 C23 DOUB N N 34 
A1L0F C22 N21 SING N N 35 
A1L0F C23 C3  SING N N 36 
A1L0F C23 C35 SING N N 37 
A1L0F C27 C28 DOUB N N 38 
A1L0F C29 C30 DOUB N N 39 
A1L0F C33 C42 SING N N 40 
A1L0F C34 C35 SING N N 41 
A1L0F C34 O36 DOUB N N 42 
A1L0F C35 C38 SING N N 43 
A1L0F C38 O39 DOUB N N 44 
A1L0F C38 O40 SING N N 45 
A1L0F C41 O40 SING N N 46 
A1L0F C42 C43 SING N N 47 
A1L0F C43 O44 DOUB N N 48 
A1L0F C43 O45 SING N N 49 
A1L0F C8  N9  SING Y N 50 
A1L0F N15 MG  SING N N 51 
A1L0F N21 MG  SING N N 52 
A1L0F N9  MG  SING N N 53 
A1L0F C11 H1  SING N N 54 
A1L0F C17 H2  SING N N 55 
A1L0F C24 H3  SING N N 56 
A1L0F C26 H4  SING N N 57 
A1L0F C26 H5  SING N N 58 
A1L0F C26 H6  SING N N 59 
A1L0F C27 H7  SING N N 60 
A1L0F C28 H8  SING N N 61 
A1L0F C28 H9  SING N N 62 
A1L0F C29 H10 SING N N 63 
A1L0F C30 H11 SING N N 64 
A1L0F C30 H12 SING N N 65 
A1L0F C31 H13 SING N N 66 
A1L0F C31 H14 SING N N 67 
A1L0F C31 H15 SING N N 68 
A1L0F C32 H16 SING N N 69 
A1L0F C32 H17 SING N N 70 
A1L0F C32 H18 SING N N 71 
A1L0F C33 H19 SING N N 72 
A1L0F C33 H20 SING N N 73 
A1L0F C35 H21 SING N N 74 
A1L0F C37 H22 SING N N 75 
A1L0F C37 H23 SING N N 76 
A1L0F C37 H24 SING N N 77 
A1L0F C41 H25 SING N N 78 
A1L0F C41 H26 SING N N 79 
A1L0F C41 H27 SING N N 80 
A1L0F C42 H28 SING N N 81 
A1L0F C42 H29 SING N N 82 
A1L0F O45 H30 SING N N 83 
# 
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 
A1L0F InChI            InChI                1.06  "InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1" 
A1L0F InChIKey         InChI                1.06  YXBIPIDDNARELO-KKNVGXODSA-L                                                                                                                                                                                                                                                                                  
A1L0F SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C"                                                                                                                                                                                                      
A1L0F SMILES           CACTVS               3.385 "COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C"                                                                                                                                                                                                        
A1L0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C(=C(C7=C2)C)CCC(=O)O)C8=C9N6C(=C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C"                                                                                                                                                                                            
A1L0F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C(=C(C7=C2)C)CCC(=O)O)C8=C9N6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C"                                                                                                                                                                                                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0F "Create component" 2024-04-09 PDBJ 
A1L0F "Initial release"  2025-12-31 RCSB 
# 
