data_A1ECV
# 
_chem_comp.id                                    A1ECV 
_chem_comp.name                                  "Chlorophyll C3" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H28 Mg N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "magnesium;(E)-3-[(3R)-11,16-bis(ethenyl)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaen-22-yl]prop-2-enoate" 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        652.935 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECV 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        9JJ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECV C3  C1  C  0 1 N N N N N N 266.080 186.193 213.056 5.853  0.672  4.426  C3  A1ECV 1  
A1ECV NB  N1  N  1 1 N N R N N N 258.850 184.374 213.694 1.999  -1.622 -1.339 NB  A1ECV 2  
A1ECV ND  N2  N  1 1 N N S N N N 257.597 187.844 212.194 -0.009 1.225  -1.722 ND  A1ECV 3  
A1ECV C1A C2  C  0 1 N N N N N N 255.058 185.950 212.285 -1.974 -0.747 -0.322 C1A A1ECV 4  
A1ECV C1B C3  C  0 1 N N N N N N 258.114 183.298 214.020 1.570  -2.889 -1.416 C1B A1ECV 5  
A1ECV C1C C4  C  0 1 Y N N N N N 261.105 186.294 213.333 3.372  0.389  0.454  C1C A1ECV 6  
A1ECV C1D C5  C  0 1 N N N N N N 258.183 189.043 211.972 0.353  2.491  -1.695 C1D A1ECV 7  
A1ECV C2A C6  C  0 1 N N N N N N 253.891 185.036 212.287 -2.660 -1.756 0.452  C2A A1ECV 8  
A1ECV C2B C7  C  0 1 N N N N N N 258.878 182.095 214.380 2.657  -3.598 -1.969 C2B A1ECV 9  
A1ECV C2C C8  C  0 1 Y N N N N N 262.348 187.046 213.128 3.827  1.370  1.341  C2C A1ECV 10 
A1ECV C2D C9  C  0 1 N N N N N N 257.337 190.011 211.243 -0.704 3.226  -2.291 C2D A1ECV 11 
A1ECV C3A C10 C  0 1 N N N N N N 254.353 183.848 212.986 -1.810 -2.883 0.494  C3A A1ECV 12 
A1ECV C3B C11 C  0 1 N N N N N N 260.246 182.588 214.300 3.786  -2.802 -1.805 C3B A1ECV 13 
A1ECV C3C C12 C  0 1 Y N N N N N 261.873 188.353 212.723 3.011  2.530  1.153  C3C A1ECV 14 
A1ECV C3D C13 C  0 1 N N N N N N 256.113 189.244 211.166 -1.842 2.414  -2.249 C3D A1ECV 15 
A1ECV C4A C14 C  0 1 N N N N N N 255.746 184.220 213.285 -0.627 -2.580 -0.163 C4A A1ECV 16 
A1ECV C4B C15 C  0 1 N N N N N N 260.108 184.002 213.927 3.321  -1.577 -1.145 C4B A1ECV 17 
A1ECV C4C C16 C  0 1 Y N N N N N 260.408 188.174 212.711 2.056  2.224  0.172  C4C A1ECV 18 
A1ECV C4D C17 C  0 1 N N N N N N 256.283 188.065 211.773 -1.324 1.142  -1.792 C4D A1ECV 19 
A1ECV CAA C18 C  0 1 N N N N N N 252.523 185.187 211.767 -3.984 -1.633 1.074  CAA A1ECV 20 
A1ECV CAB C19 C  0 1 N N N N N N 261.493 181.840 214.560 5.166  -3.124 -2.209 CAB A1ECV 21 
A1ECV CAC C20 C  0 1 N N N N N N 262.635 189.573 212.381 3.148  3.811  1.862  CAC A1ECV 22 
A1ECV CAD C21 C  0 1 N N N N N N 254.759 189.395 210.645 -3.281 2.197  -2.368 CAD A1ECV 23 
A1ECV CBA C22 C  0 1 N N N N N N 251.547 185.285 212.662 -4.133 -1.869 2.397  CBA A1ECV 24 
A1ECV CBB C23 C  0 1 N N N N N N 262.195 182.106 215.646 6.145  -2.254 -1.982 CBB A1ECV 25 
A1ECV CBC C24 C  0 1 N N N N N N 263.379 189.619 211.299 3.232  3.831  3.191  CBC A1ECV 26 
A1ECV CBD C25 C  0 1 N N R N N N 254.038 188.137 210.938 -3.607 0.911  -1.613 CBD A1ECV 27 
A1ECV CED C26 C  0 1 N N N N N N 251.395 187.739 209.770 -6.576 1.543  0.652  CED A1ECV 28 
A1ECV CGA C27 C  0 1 N N N N N N 250.145 185.428 212.250 -5.465 -1.831 3.000  CGA A1ECV 29 
A1ECV CGD C28 C  0 1 N N N N N N 252.810 188.420 211.726 -4.470 1.224  -0.418 CGD A1ECV 30 
A1ECV CHA C29 C  0 1 N N N N N N 255.032 187.292 211.675 -2.309 0.316  -1.162 CHA A1ECV 31 
A1ECV CHB C30 C  0 1 N N N N N N 256.643 183.307 214.000 0.392  -3.326 -0.767 CHB A1ECV 32 
A1ECV CHC C31 C  0 1 N N N N N N 261.226 184.904 213.746 3.946  -0.668 -0.268 CHC A1ECV 33 
A1ECV CHD C32 C  0 1 N N N N N N 259.558 189.289 212.338 1.357  2.958  -0.793 CHD A1ECV 34 
A1ECV CMA C33 C  0 1 N N N N N N 253.623 182.579 213.303 -2.135 -4.201 1.148  CMA A1ECV 35 
A1ECV CMB C34 C  0 1 N N N N N N 258.359 180.744 214.719 2.605  -4.958 -2.614 CMB A1ECV 36 
A1ECV CMC C35 C  0 1 N N N N N N 263.714 186.539 213.401 4.940  1.234  2.292  CMC A1ECV 37 
A1ECV CMD C36 C  0 1 N N N N N N 257.457 191.385 210.670 -0.618 4.618  -2.862 CMD A1ECV 38 
A1ECV NA  N3  N  0 1 N N S N N N 256.153 185.430 212.862 -0.666 -1.196 -0.268 NA  A1ECV 39 
A1ECV NC  N4  N  0 1 Y N N N N N 259.935 186.933 213.046 2.116  0.846  0.146  NC  A1ECV 40 
A1ECV O1  O1  O  0 1 N N N N N N 263.937 186.047 214.494 6.069  1.529  1.953  O1  A1ECV 41 
A1ECV O1A O2  O  0 1 N N N N N N 249.308 185.807 213.045 -6.445 -1.668 2.299  O1A A1ECV 42 
A1ECV O1D O3  O  0 1 N N N N N N 252.878 188.920 212.831 -3.958 1.510  0.638  O1D A1ECV 43 
A1ECV O2  O4  O  0 1 N N N N N N 264.835 186.618 212.505 4.708  0.781  3.540  O2  A1ECV 44 
A1ECV O2A O5  O  0 1 N N N N N N 249.769 185.128 211.014 -5.605 -1.976 4.334  O2A A1ECV 45 
A1ECV O2D O6  O  0 1 N N N N N N 251.514 188.096 211.150 -5.807 1.186  -0.527 O2D A1ECV 46 
A1ECV OBD O7  O  0 1 N N N N N N 254.276 190.465 209.989 -4.069 2.906  -2.958 OBD A1ECV 47 
A1ECV MG  MG1 MG 0 0 N N N N N N 258.006 186.169 213.291 0.859  -0.203 -0.826 MG  A1ECV 48 
A1ECV H1  H1  H  0 1 N N N N N N 266.870 186.291 212.297 5.528  0.297  5.396  H1  A1ECV 49 
A1ECV H2  H2  H  0 1 N N N N N N 266.328 186.818 213.926 6.581  -0.016 3.995  H2  A1ECV 50 
A1ECV H3  H3  H  0 1 N N N N N N 266.002 185.142 213.370 6.311  1.653  4.550  H3  A1ECV 51 
A1ECV H4  H4  H  0 1 N N N N N N 252.322 185.217 210.706 -4.838 -1.355 0.475  H4  A1ECV 52 
A1ECV H5  H5  H  0 1 N N N N N N 261.828 181.082 213.867 5.381  -4.067 -2.690 H5  A1ECV 53 
A1ECV H6  H6  H  0 1 N N N N N N 262.579 190.436 213.028 3.180  4.735  1.305  H6  A1ECV 54 
A1ECV H8  H8  H  0 1 N N N N N N 251.789 185.259 213.714 -3.270 -2.086 3.008  H8  A1ECV 55 
A1ECV H9  H9  H  0 1 N N N N N N 263.108 181.565 215.845 5.930  -1.311 -1.501 H9  A1ECV 56 
A1ECV H10 H10 H  0 1 N N N N N N 261.856 182.865 216.336 7.156  -2.490 -2.278 H10 A1ECV 57 
A1ECV H11 H11 H  0 1 N N N N N N 263.931 190.516 211.061 3.199  2.906  3.748  H11 A1ECV 58 
A1ECV H12 H12 H  0 1 N N N N N N 263.439 188.759 210.648 3.332  4.772  3.711  H12 A1ECV 59 
A1ECV H13 H13 H  0 1 N N N N N N 253.764 187.640 209.996 -4.126 0.216  -2.273 H13 A1ECV 60 
A1ECV H14 H14 H  0 1 N N N N N N 250.341 187.533 209.534 -7.637 1.397  0.452  H14 A1ECV 61 
A1ECV H15 H15 H  0 1 N N N N N N 251.755 188.569 209.144 -6.273 0.913  1.487  H15 A1ECV 62 
A1ECV H16 H16 H  0 1 N N N N N N 251.998 186.841 209.570 -6.394 2.589  0.901  H16 A1ECV 63 
A1ECV H17 H17 H  0 1 N N N N N N 256.161 182.541 214.589 0.259  -4.397 -0.732 H17 A1ECV 64 
A1ECV H18 H18 H  0 1 N N N N N N 262.218 184.519 213.930 5.009  -0.804 -0.133 H18 A1ECV 65 
A1ECV H19 H19 H  0 1 N N N N N N 259.951 190.295 212.334 1.607  4.006  -0.863 H19 A1ECV 66 
A1ECV H20 H20 H  0 1 N N N N N N 253.753 181.864 212.477 -3.132 -4.154 1.586  H20 A1ECV 67 
A1ECV H21 H21 H  0 1 N N N N N N 254.027 182.145 214.230 -2.104 -4.995 0.401  H21 A1ECV 68 
A1ECV H22 H22 H  0 1 N N N N N N 252.553 182.795 213.436 -1.405 -4.409 1.930  H22 A1ECV 69 
A1ECV H23 H23 H  0 1 N N N N N N 259.201 180.072 214.940 2.416  -4.847 -3.682 H23 A1ECV 70 
A1ECV H24 H24 H  0 1 N N N N N N 257.705 180.813 215.600 3.557  -5.468 -2.465 H24 A1ECV 71 
A1ECV H25 H25 H  0 1 N N N N N N 257.787 180.347 213.868 1.805  -5.544 -2.162 H25 A1ECV 72 
A1ECV H26 H26 H  0 1 N N N N N N 256.502 191.674 210.207 -0.351 4.562  -3.917 H26 A1ECV 73 
A1ECV H27 H27 H  0 1 N N N N N N 257.706 192.096 211.472 -1.582 5.114  -2.757 H27 A1ECV 74 
A1ECV H28 H28 H  0 1 N N N N N N 258.252 191.397 209.910 0.143  5.184  -2.324 H28 A1ECV 75 
A1ECV H29 H29 H  0 1 N N N N N N 248.833 185.263 210.926 -6.525 -2.013 4.630  H29 A1ECV 76 
# 
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 
A1ECV C3  O2  SING N N 1  
A1ECV NB  C1B DOUB N N 2  
A1ECV NB  C4B SING N N 3  
A1ECV NB  MG  SING N N 4  
A1ECV ND  C1D SING N N 5  
A1ECV ND  C4D DOUB N N 6  
A1ECV ND  MG  SING N N 7  
A1ECV C1A C2A SING N N 8  
A1ECV C1A CHA DOUB N N 9  
A1ECV C1A NA  SING N N 10 
A1ECV C1B C2B SING N N 11 
A1ECV C1B CHB SING N N 12 
A1ECV C1C C2C DOUB Y N 13 
A1ECV C1C CHC SING N N 14 
A1ECV C1C NC  SING Y N 15 
A1ECV C1D C2D SING N N 16 
A1ECV C1D CHD DOUB N N 17 
A1ECV C2A C3A DOUB N N 18 
A1ECV C2A CAA SING N N 19 
A1ECV C2B C3B DOUB N N 20 
A1ECV C2B CMB SING N N 21 
A1ECV C2C C3C SING Y N 22 
A1ECV C2C CMC SING N N 23 
A1ECV C2D C3D DOUB N N 24 
A1ECV C2D CMD SING N N 25 
A1ECV C3A C4A SING N N 26 
A1ECV C3A CMA SING N N 27 
A1ECV C3B C4B SING N N 28 
A1ECV C3B CAB SING N N 29 
A1ECV C3C C4C DOUB Y N 30 
A1ECV C3C CAC SING N N 31 
A1ECV C3D C4D SING N N 32 
A1ECV C3D CAD SING N N 33 
A1ECV C4A CHB DOUB N N 34 
A1ECV C4A NA  SING N N 35 
A1ECV C4B CHC DOUB N N 36 
A1ECV C4C CHD SING N N 37 
A1ECV C4C NC  SING Y N 38 
A1ECV C4D CHA SING N N 39 
A1ECV CAA CBA DOUB N E 40 
A1ECV CAB CBB DOUB N N 41 
A1ECV CAC CBC DOUB N N 42 
A1ECV CAD CBD SING N N 43 
A1ECV CAD OBD DOUB N N 44 
A1ECV CBA CGA SING N N 45 
A1ECV CBD CGD SING N N 46 
A1ECV CBD CHA SING N N 47 
A1ECV CED O2D SING N N 48 
A1ECV CGA O1A DOUB N N 49 
A1ECV CGA O2A SING N N 50 
A1ECV CGD O1D DOUB N N 51 
A1ECV CGD O2D SING N N 52 
A1ECV CMC O1  DOUB N N 53 
A1ECV CMC O2  SING N N 54 
A1ECV NA  MG  SING N N 55 
A1ECV NC  MG  SING N N 56 
A1ECV C3  H1  SING N N 57 
A1ECV C3  H2  SING N N 58 
A1ECV C3  H3  SING N N 59 
A1ECV CAA H4  SING N N 60 
A1ECV CAB H5  SING N N 61 
A1ECV CAC H6  SING N N 62 
A1ECV CBA H8  SING N N 63 
A1ECV CBB H9  SING N N 64 
A1ECV CBB H10 SING N N 65 
A1ECV CBC H11 SING N N 66 
A1ECV CBC H12 SING N N 67 
A1ECV CBD H13 SING N N 68 
A1ECV CED H14 SING N N 69 
A1ECV CED H15 SING N N 70 
A1ECV CED H16 SING N N 71 
A1ECV CHB H17 SING N N 72 
A1ECV CHC H18 SING N N 73 
A1ECV CHD H19 SING N N 74 
A1ECV CMA H20 SING N N 75 
A1ECV CMA H21 SING N N 76 
A1ECV CMA H22 SING N N 77 
A1ECV CMB H23 SING N N 78 
A1ECV CMB H24 SING N N 79 
A1ECV CMB H25 SING N N 80 
A1ECV CMD H26 SING N N 81 
A1ECV CMD H27 SING N N 82 
A1ECV CMD H28 SING N N 83 
A1ECV O2A H29 SING N N 84 
# 
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 
A1ECV InChI            InChI                1.06  "InChI=1S/C36H30N4O7.Mg/c1-8-18-15(3)21-12-22-16(4)20(10-11-27(41)42)32(39-22)30-31(36(45)47-7)34(43)28-17(5)23(40-33(28)30)13-25-19(9-2)29(35(44)46-6)26(38-25)14-24(18)37-21;/h8-14,31H,1-2H2,3-7H3,(H3,37,38,39,40,41,42,43,44);/q;+4/p-2/b11-10+,21-12-,22-12-,23-13-,24-14-,25-13-,26-14-,32-30-;/t31-;/m1./s1" 
A1ECV InChIKey         InChI                1.06  TZRDXWQHZOYPDG-VKDSHVEMSA-L                                                                                                                                                                                                                                                                                          
A1ECV SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4n5c(C=C6C(=C(C)C7=[N@+]6[Mg]58[N@]9C(=C7)C(=C(\C=C\C(O)=O)C9=C1C2=[N@@+]38)C)C=C)c(C(=O)OC)c4C=C"                                                                                                                                                                                    
A1ECV SMILES           CACTVS               3.385 "COC(=O)[CH]1C(=O)C2=C(C)C3=Cc4n5c(C=C6C(=C(C)C7=[N+]6[Mg]58[N]9C(=C7)C(=C(C=CC(O)=O)C9=C1C2=[N+]38)C)C=C)c(C(=O)OC)c4C=C"                                                                                                                                                                                           
A1ECV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1/C=C/C(=O)O)c8c9[n+]7c(c6)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C(=O)OC)C(=C3C)C=C"                                                                                                                                                                                                  
A1ECV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1C=CC(=O)O)c8c9[n+]7c(c6)C(=C9C(=O)C8C(=O)OC)C)C=C)C(=O)OC)C(=C3C)C=C"                                                                                                                                                                                                         
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ECV 
_pdbx_chem_comp_synonyms.name         "magnesium;(E)-3-[(3R)-11,16-bis(ethenyl)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaen-22-yl]prop-2-enoate" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECV "Create component" 2024-10-02 PDBC 
A1ECV "Initial release"  2025-08-20 RCSB 
# 
