data_AOH # _chem_comp.id AOH _chem_comp.name "8(1)-OH-Chlorophyll aF" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H60 Mg N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2017-08-11 _chem_comp.pdbx_modified_date 2017-09-01 _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 837.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOH _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 5V8K _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 AOH C1 C1 C 0 1 N N N 143.988 75.039 -15.555 -5.313 0.779 -1.511 C1 AOH 1 AOH C2 C2 C 0 1 N N N 144.208 75.895 -14.337 -6.686 0.435 -0.996 C2 AOH 2 AOH C3 C3 C 0 1 N N N 143.666 77.094 -14.168 -7.583 -0.069 -1.808 C3 AOH 3 AOH C4 C4 C 0 1 N N N 142.798 77.705 -15.194 -7.285 -0.189 -3.280 C4 AOH 4 AOH C5 C5 C 0 1 N N N 144.013 77.857 -12.925 -8.913 -0.530 -1.268 C5 AOH 5 AOH C6 C6 C 0 1 N N N 145.161 78.828 -13.175 -9.941 0.594 -1.418 C6 AOH 6 AOH C7 C7 C 0 1 N N N 145.184 79.719 -11.954 -11.270 0.134 -0.879 C7 AOH 7 AOH C8 C8 C 0 1 N N N 146.057 80.711 -11.820 -11.840 0.787 0.103 C8 AOH 8 AOH C9 C9 C 0 1 N N N 147.094 80.910 -12.885 -11.109 1.916 0.781 C9 AOH 9 AOH C10 C10 C 0 1 N N N 146.072 81.513 -10.543 -13.228 0.408 0.554 C10 AOH 10 AOH C11 C11 C 0 1 N N N 145.114 82.663 -10.342 -13.133 -0.558 1.737 C11 AOH 11 AOH C15 C12 C 0 1 N N N 143.998 85.195 -9.309 -13.873 -3.272 1.892 C15 AOH 12 AOH C14 C13 C 0 1 N N N 145.502 85.001 -7.213 -16.251 -2.577 2.712 C14 AOH 13 AOH C13 C14 C 0 1 N N N 145.044 84.450 -8.541 -14.864 -2.199 2.260 C13 AOH 14 AOH C12 C15 C 0 1 N N N 145.541 83.296 -9.026 -14.520 -0.937 2.188 C12 AOH 15 AOH NB N1 N -1 1 N N R 139.683 76.030 -8.876 4.925 -2.321 -0.883 NB AOH 16 AOH ND N2 N -1 1 N N S 138.181 72.263 -9.117 4.770 1.176 -0.900 ND AOH 17 AOH C1A C16 C 0 1 N N N 140.610 72.453 -10.979 1.877 0.439 -0.104 C1A AOH 18 AOH C1B C17 C 0 1 N N N 140.805 76.512 -9.452 3.944 -3.123 -1.268 C1B AOH 19 AOH C1C C18 C 0 1 Y N N 137.180 75.817 -7.205 6.802 -1.574 1.378 C1C AOH 20 AOH C1D C19 C 0 1 N N N 137.107 71.709 -8.537 5.704 2.056 -0.570 C1D AOH 21 AOH C2A C20 C 0 1 N N S 141.629 72.464 -12.083 0.541 -0.030 0.387 C2A AOH 22 AOH C2B C21 C 0 1 N N N 141.086 77.818 -9.058 4.612 -4.304 -1.778 C2B AOH 23 AOH C2C C22 C 0 1 Y N N 135.969 75.844 -6.527 7.464 -1.087 2.488 C2C AOH 24 AOH C2D C23 C 0 1 N N N 136.962 70.390 -8.927 5.304 3.296 -1.127 C2D AOH 25 AOH C3A C24 C 0 1 N N S 142.331 73.762 -11.682 0.650 -1.582 0.362 C3A AOH 26 AOH C3B C25 C 0 1 N N N 140.036 78.151 -8.209 5.936 -4.211 -1.398 C3B AOH 27 AOH C3C C26 C 0 1 Y N N 135.457 74.564 -6.607 7.390 0.308 2.472 C3C AOH 28 AOH C3D C27 C 0 1 N N N 138.011 70.140 -9.806 3.930 3.202 -1.385 C3D AOH 29 AOH C4A C28 C 0 1 N N N 141.422 74.437 -10.687 2.042 -1.848 -0.140 C4A AOH 30 AOH C4B C29 C 0 1 N N N 139.185 77.049 -8.147 6.031 -3.015 -0.570 C4B AOH 31 AOH C4C C30 C 0 1 Y N N 136.417 73.851 -7.344 6.668 0.698 1.356 C4C AOH 32 AOH C4D C31 C 0 1 N N N 138.736 71.322 -9.944 3.647 1.808 -1.133 C4D AOH 33 AOH CAA C32 C 0 1 N N N 140.972 72.439 -13.455 -0.571 0.445 -0.551 CAA AOH 34 AOH CAB C33 C 0 1 N N N 140.050 79.458 -7.574 7.054 -5.153 -1.763 CAB AOH 35 AOH CAC C34 C 0 1 N N S 134.154 74.155 -6.070 7.993 1.233 3.497 CAC AOH 36 AOH CAD C35 C 0 1 N N N 138.573 69.224 -10.837 2.632 3.780 -1.713 CAD AOH 37 AOH CBA C36 C 0 1 N N N 141.982 72.053 -14.537 -1.931 0.062 0.036 CBA AOH 38 AOH CBB C37 C 0 1 N N N 139.381 79.843 -6.528 7.794 -4.615 -2.989 CBB AOH 39 AOH CBC C38 C 0 1 N N N 134.177 72.922 -5.227 9.507 1.306 3.289 CBC AOH 40 AOH CBD C39 C 0 1 N N R 139.768 69.883 -11.446 1.564 2.789 -1.254 CBD AOH 41 AOH CED C40 C 0 1 N N N 142.935 68.405 -9.795 -0.708 5.033 0.782 CED AOH 42 AOH CGA C41 C 0 1 N N N 142.457 73.212 -15.362 -3.026 0.529 -0.888 CGA AOH 43 AOH CGD C42 C 0 1 N N N 141.007 69.061 -11.197 0.756 3.390 -0.133 CGD AOH 44 AOH CHA C43 C 0 1 N N N 139.817 71.214 -10.820 2.273 1.562 -0.770 CHA AOH 45 AOH CHB C44 C 0 1 N N N 141.657 75.714 -10.372 2.554 -2.903 -0.834 CHB AOH 46 AOH CHC C45 C 0 1 N N N 137.990 77.020 -7.319 6.846 -2.692 0.529 CHC AOH 47 AOH CHD C46 C 0 1 N N N 136.201 72.445 -7.632 6.589 1.820 0.516 CHD AOH 48 AOH CMA C47 C 0 1 N N N 143.696 73.526 -11.048 0.471 -2.153 1.770 CMA AOH 49 AOH CMB C48 C 0 1 N N N 142.256 78.698 -9.435 3.982 -5.419 -2.572 CMB AOH 50 AOH CMC C49 C 0 1 N N N 135.320 77.028 -5.868 8.150 -1.921 3.539 CMC AOH 51 AOH CMD C50 C 0 1 N N N 135.877 69.478 -8.429 6.187 4.488 -1.390 CMD AOH 52 AOH NA N3 N 0 1 N N R 140.484 73.571 -10.269 2.705 -0.655 0.004 NA AOH 53 AOH NC N4 N 0 1 Y N N 137.479 74.601 -7.679 6.025 -0.484 1.048 NC AOH 54 AOH O1 O1 O 0 1 N N N 133.216 73.921 -7.150 7.716 0.737 4.808 O1 AOH 55 AOH O1A O2 O 0 1 N N N 141.683 74.050 -15.807 -2.747 1.108 -1.911 O1A AOH 56 AOH O1D O3 O 0 1 N N N 141.474 68.332 -12.055 0.745 2.863 0.954 O1D AOH 57 AOH O2A O4 O 0 1 N N N 143.732 73.723 -15.078 -4.311 0.301 -0.575 O2A AOH 58 AOH O2D O5 O 0 1 N N N 141.688 69.124 -9.926 0.047 4.511 -0.343 O2D AOH 59 AOH OBD O6 O 0 1 N N N 138.244 67.987 -10.808 2.436 4.850 -2.250 OBD AOH 60 AOH MG MG1 MG 0 0 N N N 139.104 74.056 -8.846 4.602 -0.582 -0.206 MG AOH 61 AOH H12 H1 H 0 1 N N N 143.127 75.410 -16.130 -5.159 0.305 -2.481 H12 AOH 62 AOH H11 H2 H 0 1 N N N 144.885 75.045 -16.192 -5.224 1.860 -1.617 H11 AOH 63 AOH H2 H3 H 0 1 N N N 144.845 75.510 -13.554 -6.932 0.604 0.042 H2 AOH 64 AOH H43 H4 H 0 1 N N N 142.461 78.693 -14.849 -6.743 -1.116 -3.467 H43 AOH 65 AOH H41 H5 H 0 1 N N N 143.362 77.817 -16.132 -8.219 -0.195 -3.841 H41 AOH 66 AOH H42 H6 H 0 1 N N N 141.924 77.059 -15.367 -6.676 0.658 -3.597 H42 AOH 67 AOH H52 H7 H 0 1 N N N 143.130 78.423 -12.594 -9.248 -1.405 -1.826 H52 AOH 68 AOH H51 H8 H 0 1 N N N 144.309 77.147 -12.139 -8.808 -0.788 -0.215 H51 AOH 69 AOH H61 H9 H 0 1 N N N 146.112 78.285 -13.277 -9.606 1.469 -0.862 H61 AOH 70 AOH H62 H10 H 0 1 N N N 144.977 79.420 -14.084 -10.045 0.852 -2.472 H62 AOH 71 AOH H71 H11 H 0 1 N N N 144.467 79.543 -11.165 -11.753 -0.734 -1.303 H71 AOH 72 AOH H92 H12 H 0 1 N N N 147.731 81.767 -12.621 -11.283 2.842 0.234 H92 AOH 73 AOH H91 H13 H 0 1 N N N 147.713 80.004 -12.968 -11.475 2.024 1.803 H91 AOH 74 AOH H93 H14 H 0 1 N N N 146.598 81.104 -13.848 -10.041 1.699 0.799 H93 AOH 75 AOH H101 H15 H 0 0 N N N 145.886 80.803 -9.724 -13.767 1.305 0.860 H101 AOH 76 AOH H102 H16 H 0 0 N N N 147.086 81.928 -10.445 -13.758 -0.073 -0.267 H102 AOH 77 AOH H112 H17 H 0 0 N N N 145.198 83.387 -11.166 -12.593 -1.454 1.431 H112 AOH 78 AOH H111 H18 H 0 0 N N N 144.078 82.298 -10.279 -12.602 -0.077 2.558 H111 AOH 79 AOH H151 H19 H 0 0 N N N 143.781 84.662 -10.246 -14.335 -4.251 2.014 H151 AOH 80 AOH H1 H20 H 0 1 N N N 143.081 85.265 -8.706 -13.565 -3.142 0.854 H1 AOH 81 AOH H5 H21 H 0 1 N N N 144.363 86.207 -9.539 -13.000 -3.199 2.542 H5 AOH 82 AOH H141 H22 H 0 0 N N N 146.268 84.337 -6.785 -16.260 -2.701 3.795 H141 AOH 83 AOH H142 H23 H 0 0 N N N 145.927 86.005 -7.360 -16.952 -1.791 2.431 H142 AOH 84 AOH H143 H24 H 0 0 N N N 144.645 85.063 -6.527 -16.545 -3.513 2.236 H143 AOH 85 AOH H121 H25 H 0 0 N N N 146.293 82.786 -8.442 -15.231 -0.167 2.452 H121 AOH 86 AOH HAA2 H26 H 0 0 N N N 140.153 71.705 -13.449 -0.515 1.528 -0.663 HAA2 AOH 87 AOH HAA1 H27 H 0 0 N N N 140.568 73.437 -13.679 -0.449 -0.028 -1.526 HAA1 AOH 88 AOH H6 H28 H 0 1 N N N 141.104 79.629 -7.310 7.748 -5.236 -0.927 H6 AOH 89 AOH H3 H29 H 0 1 N N N 139.753 80.158 -8.369 6.641 -6.136 -1.991 H3 AOH 90 AOH HAC H30 H 0 1 N N N 133.768 74.977 -5.450 7.562 2.228 3.387 HAC AOH 91 AOH HBA2 H31 H 0 0 N N N 142.854 71.594 -14.049 -1.987 -1.021 0.147 HBA2 AOH 92 AOH HBA1 H32 H 0 0 N N N 141.509 71.321 -15.208 -2.052 0.534 1.010 HBA1 AOH 93 AOH H4 H33 H 0 1 N N N 139.619 80.894 -6.306 8.602 -5.297 -3.254 H4 AOH 94 AOH HBB1 H34 H 0 0 N N N 138.303 79.745 -6.726 7.100 -4.533 -3.826 HBB1 AOH 95 AOH H7 H35 H 0 1 N N N 139.655 79.216 -5.667 8.207 -3.632 -2.761 H7 AOH 96 AOH HBC1 H36 H 0 0 N N N 133.159 72.699 -4.874 9.938 0.311 3.400 HBC1 AOH 97 AOH HBC3 H37 H 0 0 N N N 134.551 72.077 -5.824 9.719 1.685 2.289 HBC3 AOH 98 AOH HBC2 H38 H 0 0 N N N 134.838 73.081 -4.362 9.944 1.975 4.031 HBC2 AOH 99 AOH HBD H39 H 0 1 N N N 139.615 69.988 -12.530 0.910 2.537 -2.089 HBD AOH 100 AOH HED3 H40 H 0 0 N N N 143.334 68.545 -8.780 -1.234 5.938 0.478 HED3 AOH 101 AOH HED1 H41 H 0 0 N N N 142.761 67.334 -9.977 -1.431 4.286 1.112 HED1 AOH 102 AOH HED2 H42 H 0 0 N N N 143.658 68.789 -10.529 -0.027 5.266 1.600 HED2 AOH 103 AOH HHB H43 H 0 1 N N N 142.518 76.195 -10.812 1.850 -3.678 -1.100 HHB AOH 104 AOH HHC2 H44 H 0 0 N N N 137.698 77.908 -6.778 7.622 -3.409 0.753 HHC2 AOH 105 AOH HHD1 H45 H 0 0 N N N 135.367 71.930 -7.179 7.295 2.610 0.724 HHD1 AOH 106 AOH HMA3 H46 H 0 0 N N N 144.149 74.492 -10.782 -0.510 -1.873 2.155 HMA3 AOH 107 AOH HMA2 H47 H 0 0 N N N 143.578 72.915 -10.141 0.550 -3.240 1.734 HMA2 AOH 108 AOH HMA1 H48 H 0 0 N N N 144.346 73.000 -11.763 1.245 -1.754 2.425 HMA1 AOH 109 AOH HMB3 H49 H 0 0 N N N 142.156 79.674 -8.938 4.046 -5.189 -3.635 HMB3 AOH 110 AOH HMB2 H50 H 0 0 N N N 143.193 78.218 -9.116 4.509 -6.352 -2.370 HMB2 AOH 111 AOH HMB1 H51 H 0 0 N N N 142.270 78.842 -10.525 2.936 -5.523 -2.285 HMB1 AOH 112 AOH HMC3 H52 H 0 0 N N N 134.683 77.551 -6.597 9.190 -2.082 3.254 HMC3 AOH 113 AOH HMC1 H53 H 0 0 N N N 134.705 76.686 -5.023 8.113 -1.401 4.496 HMC1 AOH 114 AOH HMC2 H54 H 0 0 N N N 136.097 77.715 -5.501 7.645 -2.882 3.628 HMC2 AOH 115 AOH HMD1 H55 H 0 0 N N N 135.988 68.487 -8.894 6.602 4.418 -2.395 HMD1 AOH 116 AOH HMD3 H56 H 0 0 N N N 135.953 69.381 -7.336 5.600 5.402 -1.302 HMD3 AOH 117 AOH HMD2 H57 H 0 0 N N N 134.895 69.898 -8.693 6.999 4.507 -0.662 HMD2 AOH 118 AOH H8 H58 H 0 1 N N N 132.377 73.657 -6.790 8.075 1.284 5.520 H8 AOH 119 AOH H2A H59 H 0 1 N N N 142.319 71.614 -11.977 0.362 0.324 1.402 H2A AOH 120 AOH H3A H60 H 0 1 N N N 142.446 74.402 -12.569 -0.089 -2.005 -0.318 H3A AOH 121 # 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 AOH C1 C2 SING N N 1 AOH C1 O2A SING N N 2 AOH C2 C3 DOUB N E 3 AOH C3 C4 SING N N 4 AOH C3 C5 SING N N 5 AOH C5 C6 SING N N 6 AOH C6 C7 SING N N 7 AOH C7 C8 DOUB N E 8 AOH C8 C9 SING N N 9 AOH C8 C10 SING N N 10 AOH C10 C11 SING N N 11 AOH C11 C12 SING N N 12 AOH C15 C13 SING N N 13 AOH C14 C13 SING N N 14 AOH C13 C12 DOUB N N 15 AOH NB C1B DOUB N N 16 AOH NB C4B SING N N 17 AOH NB MG SING N N 18 AOH ND C1D SING N N 19 AOH ND C4D DOUB N N 20 AOH ND MG SING N N 21 AOH C1A C2A SING N N 22 AOH C1A CHA DOUB N N 23 AOH C1A NA SING N N 24 AOH C1B C2B SING N N 25 AOH C1B CHB SING N N 26 AOH C1C C2C DOUB Y N 27 AOH C1C CHC SING N N 28 AOH C1C NC SING Y N 29 AOH C1D C2D SING N N 30 AOH C1D CHD DOUB N N 31 AOH C2A C3A SING N N 32 AOH C2A CAA SING N N 33 AOH C2B C3B DOUB N N 34 AOH C2B CMB SING N N 35 AOH C2C C3C SING Y N 36 AOH C2C CMC SING N N 37 AOH C2D C3D DOUB N N 38 AOH C2D CMD SING N N 39 AOH C3A C4A SING N N 40 AOH C3A CMA SING N N 41 AOH C3B C4B SING N N 42 AOH C3B CAB SING N N 43 AOH C3C C4C DOUB Y N 44 AOH C3C CAC SING N N 45 AOH C3D C4D SING N N 46 AOH C3D CAD SING N N 47 AOH C4A CHB DOUB N N 48 AOH C4A NA SING N N 49 AOH C4B CHC DOUB N N 50 AOH C4C CHD SING N N 51 AOH C4C NC SING Y N 52 AOH C4D CHA SING N N 53 AOH CAA CBA SING N N 54 AOH CAB CBB SING N N 55 AOH CAC CBC SING N N 56 AOH CAC O1 SING N N 57 AOH CAD CBD SING N N 58 AOH CAD OBD DOUB N N 59 AOH CBA CGA SING N N 60 AOH CBD CGD SING N N 61 AOH CBD CHA SING N N 62 AOH CED O2D SING N N 63 AOH CGA O1A DOUB N N 64 AOH CGA O2A SING N N 65 AOH CGD O1D DOUB N N 66 AOH CGD O2D SING N N 67 AOH NA MG SING N N 68 AOH NC MG SING N N 69 AOH C1 H12 SING N N 70 AOH C1 H11 SING N N 71 AOH C2 H2 SING N N 72 AOH C4 H43 SING N N 73 AOH C4 H41 SING N N 74 AOH C4 H42 SING N N 75 AOH C5 H52 SING N N 76 AOH C5 H51 SING N N 77 AOH C6 H61 SING N N 78 AOH C6 H62 SING N N 79 AOH C7 H71 SING N N 80 AOH C9 H92 SING N N 81 AOH C9 H91 SING N N 82 AOH C9 H93 SING N N 83 AOH C10 H101 SING N N 84 AOH C10 H102 SING N N 85 AOH C11 H112 SING N N 86 AOH C11 H111 SING N N 87 AOH C15 H151 SING N N 88 AOH C15 H1 SING N N 89 AOH C15 H5 SING N N 90 AOH C14 H141 SING N N 91 AOH C14 H142 SING N N 92 AOH C14 H143 SING N N 93 AOH C12 H121 SING N N 94 AOH CAA HAA2 SING N N 95 AOH CAA HAA1 SING N N 96 AOH CAB H6 SING N N 97 AOH CAB H3 SING N N 98 AOH CAC HAC SING N N 99 AOH CBA HBA2 SING N N 100 AOH CBA HBA1 SING N N 101 AOH CBB H4 SING N N 102 AOH CBB HBB1 SING N N 103 AOH CBB H7 SING N N 104 AOH CBC HBC1 SING N N 105 AOH CBC HBC3 SING N N 106 AOH CBC HBC2 SING N N 107 AOH CBD HBD SING N N 108 AOH CED HED3 SING N N 109 AOH CED HED1 SING N N 110 AOH CED HED2 SING N N 111 AOH CHB HHB SING N N 112 AOH CHC HHC2 SING N N 113 AOH CHD HHD1 SING N N 114 AOH CMA HMA3 SING N N 115 AOH CMA HMA2 SING N N 116 AOH CMA HMA1 SING N N 117 AOH CMB HMB3 SING N N 118 AOH CMB HMB2 SING N N 119 AOH CMB HMB1 SING N N 120 AOH CMC HMC3 SING N N 121 AOH CMC HMC1 SING N N 122 AOH CMC HMC2 SING N N 123 AOH CMD HMD1 SING N N 124 AOH CMD HMD3 SING N N 125 AOH CMD HMD2 SING N N 126 AOH O1 H8 SING N N 127 AOH C2A H2A SING N N 128 AOH C3A H3A SING N N 129 # 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 AOH InChI InChI 1.03 ;InChI=1S/C50H61N4O6.Mg/c1-12-34-29(6)36-23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)25-41-43(33(10)55)31(8)38(52-41)24-40(34)51-36;/h15,17,21,23-25,30,33,35,46,55H,12-14,16,18-20,22H2,1-11H3,(H-,51,52,53,54,57);/q-1;/p-1/b27-17+,28-21+;/t30-,33-,35-,46+;/m0./s1 ; AOH InChIKey InChI 1.03 RSDQAIDZUXTOBN-UZWLNIDASA-M AOH SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(=O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C" AOH SMILES CACTVS 3.385 "CCC1=C(C)C2=[N-]3C1=Cc4n5c(C=C6C(=C7C(=O)[CH](C(=O)OC)C8=C9[CH](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C)C(=C2)[N]9[Mg]35[N-]6=C78)C)c([CH](C)O)c4C" AOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8C(=C9N6C(=C2)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)[C@H](C(=O)C8=C(C7=C5)C)C(=O)OC)[C@H](C)O)C)C" AOH SMILES "OpenEye OEToolkits" 2.0.6 "CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8C(=C9N6C(=C2)C(C9CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C)C(C(=O)C8=C(C7=C5)C)C(=O)OC)C(C)O)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 AOH "Create component" 2017-08-11 RCSB AOH "Initial release" 2017-09-06 RCSB #