data_PQ2 # _chem_comp.id PQ2 _chem_comp.name ;3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H48 N4 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Precorrin-2 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 864.848 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQ2 _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 6P5Y _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 PQ2 NB N1 N 0 1 N N N 53.569 -5.026 45.093 -1.579 1.035 0.146 NB PQ2 1 PQ2 ND N2 N 0 1 Y N N 55.006 -3.772 48.640 1.636 -1.520 -1.056 ND PQ2 2 PQ2 C1A C1 C 0 1 N N N 52.976 -5.871 48.897 -1.045 -3.080 -1.087 C1A PQ2 3 PQ2 C1B C2 C 0 1 N N N 52.498 -6.044 45.006 -2.819 0.657 0.284 C1B PQ2 4 PQ2 C1C C3 C 0 1 Y N N 56.421 -4.786 45.039 1.019 2.504 -0.270 C1C PQ2 5 PQ2 C1D C4 C 0 1 Y N N 56.128 -3.097 48.787 2.959 -1.273 -0.825 C1D PQ2 6 PQ2 C2A C5 C 0 1 N N S 51.619 -6.528 48.779 -2.315 -3.862 -1.378 C2A PQ2 7 PQ2 C2B C6 C 0 1 N N S 52.166 -6.142 43.445 -3.620 1.787 0.915 C2B PQ2 8 PQ2 C2C C7 C 0 1 Y N N 57.730 -5.108 45.390 1.950 3.285 -0.930 C2C PQ2 9 PQ2 C2D C8 C 0 1 Y N N 56.594 -3.285 50.083 3.559 -2.442 -0.494 C2D PQ2 10 PQ2 C3A C9 C 0 1 N N S 51.973 -7.838 48.118 -3.439 -2.947 -0.870 C3A PQ2 11 PQ2 C3B C10 C 0 1 N N S 53.414 -5.533 42.782 -2.540 2.824 1.272 C3B PQ2 12 PQ2 C3C C11 C 0 1 Y N N 58.092 -4.245 46.427 3.020 2.454 -1.273 C3C PQ2 13 PQ2 C3D C12 C 0 1 Y N N 55.662 -4.102 50.718 2.597 -3.456 -0.578 C3D PQ2 14 PQ2 C4A C13 C 0 1 N N N 52.946 -7.319 47.071 -2.734 -1.650 -0.507 C4A PQ2 15 PQ2 C4B C14 C 0 1 N N N 54.239 -5.154 43.916 -1.313 2.280 0.552 C4B PQ2 16 PQ2 C4C C15 C 0 1 Y N N 56.985 -3.417 46.637 2.739 1.206 -0.824 C4C PQ2 17 PQ2 C4D C16 C 0 1 Y N N 54.686 -4.378 49.770 1.414 -2.868 -0.955 C4D PQ2 18 PQ2 CAA C17 C 0 1 N N N 52.641 -8.811 49.087 -4.471 -2.704 -1.974 CAA PQ2 19 PQ2 CAB C18 C 0 1 N N N 54.134 -6.613 41.947 -2.915 4.207 0.737 CAB PQ2 20 PQ2 CAC C19 C 0 1 N N N 59.435 -4.220 47.161 4.266 2.871 -2.013 CAC PQ2 21 PQ2 CAD C20 C 0 1 N N N 57.889 -2.699 50.680 5.004 -2.619 -0.106 CAD PQ2 22 PQ2 CBA C21 C 0 1 N N N 53.717 -9.768 48.513 -5.664 -1.941 -1.396 CBA PQ2 23 PQ2 CBB C22 C 0 1 N N N 55.082 -6.067 40.888 -4.029 4.803 1.601 CBB PQ2 24 PQ2 CBC C23 C 0 1 N N N 59.243 -4.520 48.649 5.329 3.320 -1.008 CBC PQ2 25 PQ2 CBD C24 C 0 1 N N N 57.766 -1.988 52.030 5.147 -2.466 1.410 CBD PQ2 26 PQ2 CCA C25 C 0 1 N N N 53.709 -11.162 49.166 -6.753 -1.850 -2.435 CCA PQ2 27 PQ2 CCB C26 C 0 1 N N N 55.250 -7.114 39.787 -4.461 6.125 1.021 CCB PQ2 28 PQ2 CCC C27 C 0 1 N N N 60.442 -5.169 49.350 6.574 3.737 -1.748 CCC PQ2 29 PQ2 CCD C28 C 0 1 N N N 59.162 -1.556 52.498 6.592 -2.643 1.799 CCD PQ2 30 PQ2 CDA C29 C 0 1 N N N 50.780 -5.716 47.816 -2.315 -5.189 -0.617 CDA PQ2 31 PQ2 CDB C30 C 0 1 N N N 50.919 -5.419 43.186 -4.342 1.301 2.173 CDB PQ2 32 PQ2 CDC C31 C 0 1 N N N 58.593 -6.218 44.785 1.832 4.759 -1.225 CDC PQ2 33 PQ2 CDD C32 C 0 1 N N N 55.743 -4.598 52.162 2.818 -4.921 -0.306 CDD PQ2 34 PQ2 CDE C33 C 0 1 N N N 54.620 -4.191 53.104 2.559 -5.206 1.151 CDE PQ2 35 PQ2 CEA C34 C 0 1 N N N 49.267 -5.865 47.958 -2.100 -4.925 0.851 CEA PQ2 36 PQ2 CEB C35 C 0 1 N N N 50.476 -5.214 41.722 -3.337 0.726 3.138 CEB PQ2 37 PQ2 CEC C36 C 0 1 N N N 59.434 -5.788 43.589 2.421 5.548 -0.084 CEC PQ2 38 PQ2 CHA C37 C 0 1 N N N 53.443 -5.247 49.963 0.175 -3.606 -1.194 CHA PQ2 39 PQ2 CHB C38 C 0 1 N N N 52.653 -7.344 45.787 -3.400 -0.567 -0.067 CHB PQ2 40 PQ2 CHC C39 C 0 1 N N N 55.541 -5.431 43.945 -0.200 3.008 0.350 CHC PQ2 41 PQ2 CHD C40 C 0 1 N N N 56.810 -2.302 47.674 3.676 0.040 -0.946 CHD PQ2 42 PQ2 CMA C41 C 0 1 N N N 51.002 -6.658 50.179 -2.460 -4.107 -2.882 CMA PQ2 43 PQ2 CMB C42 C 0 1 N N N 52.068 -7.620 43.068 -4.618 2.368 -0.090 CMB PQ2 44 PQ2 NA N3 N 0 1 N N N 53.721 -6.251 47.708 -1.395 -1.809 -0.691 NA PQ2 45 PQ2 NC N4 N 0 1 Y N N 56.029 -3.783 45.811 1.499 1.216 -0.258 NC PQ2 46 PQ2 O1A O1 O 0 1 N N N 54.461 -12.067 48.742 -6.590 -2.345 -3.525 O1A PQ2 47 PQ2 O1B O2 O 0 1 N N N 54.837 -8.292 40.004 -5.433 6.834 1.617 O1B PQ2 48 PQ2 O1C O3 O 0 1 N N N 60.229 -5.975 50.303 7.646 4.172 -1.066 O1C PQ2 49 PQ2 O1D O4 O 0 1 N N N 60.061 -1.330 51.636 7.423 -2.869 0.951 O1D PQ2 50 PQ2 O2A O5 O 0 1 N N N 52.926 -11.408 50.136 -7.903 -1.219 -2.149 O2A PQ2 51 PQ2 O2B O6 O 0 1 N N N 55.788 -6.800 38.678 -3.933 6.548 0.020 O2B PQ2 52 PQ2 O2C O7 O 0 1 N N N 61.623 -4.896 48.975 6.608 3.681 -2.954 O2C PQ2 53 PQ2 O2D O8 O 0 1 N N N 59.410 -1.430 53.728 6.957 -2.551 3.087 O2D PQ2 54 PQ2 O3A O9 O 0 1 N N N 48.764 -6.712 48.743 -1.962 -5.953 1.704 O3A PQ2 55 PQ2 O3B O10 O 0 1 N N N 50.638 -6.109 40.831 -2.160 0.739 2.864 O3B PQ2 56 PQ2 O3C O11 O 0 1 N N N 58.975 -5.902 42.413 2.889 4.973 0.870 O3C PQ2 57 PQ2 O3D O12 O 0 1 N N N 53.816 -3.299 52.745 2.228 -4.311 1.892 O3D PQ2 58 PQ2 O4A O13 O 0 1 N N N 48.543 -5.107 47.262 -2.052 -3.790 1.261 O4A PQ2 59 PQ2 O4B O14 O 0 1 N N N 49.914 -4.121 41.429 -3.749 0.199 4.302 O4B PQ2 60 PQ2 O4C O15 O 0 1 N N N 60.589 -5.335 43.799 2.427 6.889 -0.128 O4C PQ2 61 PQ2 O4D O16 O 0 1 N N N 54.515 -4.740 54.233 2.695 -6.455 1.626 O4D PQ2 62 PQ2 H1 H1 H 0 1 N N N 53.120 -8.213 49.877 -4.017 -2.117 -2.773 H1 PQ2 63 PQ2 H2 H2 H 0 1 N N N 51.848 -9.433 49.528 -4.809 -3.660 -2.372 H2 PQ2 64 PQ2 H3 H3 H 0 1 N N N 53.370 -7.223 41.442 -2.042 4.859 0.770 H3 PQ2 65 PQ2 H4 H4 H 0 1 N N N 54.715 -7.247 42.633 -3.263 4.117 -0.292 H4 PQ2 66 PQ2 H5 H5 H 0 1 N N N 60.100 -4.978 46.723 4.645 2.028 -2.590 H5 PQ2 67 PQ2 H6 H6 H 0 1 N N N 59.889 -3.225 47.049 4.030 3.695 -2.685 H6 PQ2 68 PQ2 H7 H7 H 0 1 N N N 58.603 -3.527 50.804 5.342 -3.612 -0.404 H7 PQ2 69 PQ2 H8 H8 H 0 1 N N N 58.290 -1.974 49.957 5.610 -1.864 -0.606 H8 PQ2 70 PQ2 H9 H9 H 0 1 N N N 53.537 -9.888 47.434 -6.042 -2.467 -0.519 H9 PQ2 71 PQ2 H10 H10 H 0 1 N N N 54.707 -9.315 48.672 -5.350 -0.937 -1.110 H10 PQ2 72 PQ2 H11 H11 H 0 1 N N N 56.059 -5.850 41.344 -4.878 4.120 1.621 H11 PQ2 73 PQ2 H12 H12 H 0 1 N N N 54.665 -5.144 40.459 -3.660 4.954 2.615 H12 PQ2 74 PQ2 H13 H13 H 0 1 N N N 59.024 -3.571 49.161 4.950 4.164 -0.431 H13 PQ2 75 PQ2 H14 H14 H 0 1 N N N 58.383 -5.198 48.750 5.565 2.496 -0.336 H14 PQ2 76 PQ2 H15 H15 H 0 1 N N N 57.123 -1.102 51.923 4.810 -1.474 1.708 H15 PQ2 77 PQ2 H16 H16 H 0 1 N N N 57.325 -2.674 52.769 4.541 -3.222 1.910 H16 PQ2 78 PQ2 H17 H17 H 0 1 N N N 51.054 -6.018 46.794 -3.272 -5.689 -0.760 H17 PQ2 79 PQ2 H18 H18 H 0 1 N N N 51.029 -4.655 47.964 -1.513 -5.824 -0.993 H18 PQ2 80 PQ2 H19 H19 H 0 1 N N N 51.023 -4.421 43.636 -4.857 2.139 2.643 H19 PQ2 81 PQ2 H20 H20 H 0 1 N N N 50.113 -5.969 43.695 -5.067 0.534 1.903 H20 PQ2 82 PQ2 H21 H21 H 0 1 N N N 57.928 -7.032 44.461 2.371 4.990 -2.143 H21 PQ2 83 PQ2 H22 H22 H 0 1 N N N 59.273 -6.589 45.567 0.781 5.022 -1.344 H22 PQ2 84 PQ2 H23 H23 H 0 1 N N N 55.768 -5.697 52.133 2.137 -5.512 -0.918 H23 PQ2 85 PQ2 H24 H24 H 0 1 N N N 56.685 -4.221 52.588 3.848 -5.185 -0.550 H24 PQ2 86 PQ2 H25 H25 H 0 1 N N N 52.968 -5.346 50.928 0.250 -4.658 -1.480 H25 PQ2 87 PQ2 H26 H26 H 0 1 N N N 52.522 -8.291 45.285 -4.489 -0.652 0.023 H26 PQ2 88 PQ2 H27 H27 H 0 1 N N N 55.976 -6.097 43.214 -0.214 4.053 0.674 H27 PQ2 89 PQ2 H28 H28 H 0 1 N N N 57.776 -1.888 47.998 4.429 0.106 -0.161 H28 PQ2 90 PQ2 H29 H29 H 0 1 N N N 51.666 -7.258 50.819 -1.616 -4.698 -3.237 H29 PQ2 91 PQ2 H30 H30 H 0 1 N N N 50.876 -5.657 50.618 -3.388 -4.646 -3.074 H30 PQ2 92 PQ2 H31 H31 H 0 1 N N N 50.022 -7.151 50.103 -2.480 -3.151 -3.405 H31 PQ2 93 PQ2 H32 H32 H 0 1 N N N 51.177 -8.061 43.539 -5.359 1.611 -0.346 H32 PQ2 94 PQ2 H33 H33 H 0 1 N N N 51.989 -7.715 41.975 -5.117 3.231 0.352 H33 PQ2 95 PQ2 H34 H34 H 0 1 N N N 52.967 -8.148 43.418 -4.088 2.678 -0.990 H34 PQ2 96 PQ2 H35 H35 H 0 1 N N N 54.586 -5.863 47.390 -0.751 -1.096 -0.557 H35 PQ2 97 PQ2 H36 H36 H 0 1 N N N 55.124 -3.359 45.771 1.032 0.442 0.095 H36 PQ2 98 PQ2 H37 H37 H 0 1 N N N 55.000 -8.831 39.239 -5.676 7.676 1.208 H37 PQ2 99 PQ2 H38 H38 H 0 1 N N N 61.058 -6.295 50.639 8.421 4.428 -1.584 H38 PQ2 100 PQ2 H39 H39 H 0 1 N N N 53.038 -12.310 50.413 -8.571 -1.187 -2.847 H39 PQ2 101 PQ2 H40 H40 H 0 1 N N N 60.314 -1.160 53.843 7.895 -2.671 3.288 H40 PQ2 102 PQ2 H41 H41 H 0 1 N N N 47.816 -6.660 48.700 -1.826 -5.734 2.636 H41 PQ2 103 PQ2 H42 H42 H 0 1 N N N 49.673 -4.125 40.510 -3.068 -0.158 4.888 H42 PQ2 104 PQ2 H43 H43 H 0 1 N N N 61.000 -5.119 42.970 2.815 7.352 0.627 H43 PQ2 105 PQ2 H44 H44 H 0 1 N N N 53.775 -4.369 54.698 2.518 -6.588 2.567 H44 PQ2 106 PQ2 H45 H45 H 0 1 N N N 54.473 -3.819 47.795 0.964 -0.851 -1.258 H45 PQ2 107 PQ2 H46 H46 H 0 1 N N N 51.092 -8.296 47.646 -3.916 -3.381 0.008 H46 PQ2 108 PQ2 H47 H47 H 0 1 N N N 53.145 -4.669 42.156 -2.375 2.856 2.349 H47 PQ2 109 PQ2 H48 H48 H 0 1 N N N 56.170 -1.490 47.299 4.173 0.084 -1.915 H48 PQ2 110 # # 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 PQ2 O2B CCB DOUB N N 1 PQ2 CCB O1B SING N N 2 PQ2 CCB CBB SING N N 3 PQ2 O3B CEB DOUB N N 4 PQ2 CBB CAB SING N N 5 PQ2 O4B CEB SING N N 6 PQ2 CEB CDB SING N N 7 PQ2 CAB C3B SING N N 8 PQ2 O3C CEC DOUB N N 9 PQ2 C3B C2B SING N N 10 PQ2 C3B C4B SING N N 11 PQ2 CMB C2B SING N N 12 PQ2 CDB C2B SING N N 13 PQ2 C2B C1B SING N N 14 PQ2 CEC O4C SING N N 15 PQ2 CEC CDC SING N N 16 PQ2 C4B CHC DOUB N Z 17 PQ2 C4B NB SING N N 18 PQ2 CHC C1C SING N N 19 PQ2 CDC C2C SING N N 20 PQ2 C1B NB DOUB N N 21 PQ2 C1B CHB SING N N 22 PQ2 C1C C2C DOUB Y N 23 PQ2 C1C NC SING Y N 24 PQ2 C2C C3C SING Y N 25 PQ2 CHB C4A DOUB N Z 26 PQ2 NC C4C SING Y N 27 PQ2 C3C C4C DOUB Y N 28 PQ2 C3C CAC SING N N 29 PQ2 C4C CHD SING N N 30 PQ2 C4A NA SING N N 31 PQ2 C4A C3A SING N N 32 PQ2 CAC CBC SING N N 33 PQ2 O4A CEA DOUB N N 34 PQ2 CHD C1D SING N N 35 PQ2 NA C1A SING N N 36 PQ2 CDA CEA SING N N 37 PQ2 CDA C2A SING N N 38 PQ2 CEA O3A SING N N 39 PQ2 C3A C2A SING N N 40 PQ2 C3A CAA SING N N 41 PQ2 CBA CAA SING N N 42 PQ2 CBA CCA SING N N 43 PQ2 ND C1D SING Y N 44 PQ2 ND C4D SING Y N 45 PQ2 CBC CCC SING N N 46 PQ2 O1A CCA DOUB N N 47 PQ2 C2A C1A SING N N 48 PQ2 C2A CMA SING N N 49 PQ2 C1D C2D DOUB Y N 50 PQ2 C1A CHA DOUB N Z 51 PQ2 O2C CCC DOUB N N 52 PQ2 CCA O2A SING N N 53 PQ2 CCC O1C SING N N 54 PQ2 C4D CHA SING N N 55 PQ2 C4D C3D DOUB Y N 56 PQ2 C2D CAD SING N N 57 PQ2 C2D C3D SING Y N 58 PQ2 CAD CBD SING N N 59 PQ2 C3D CDD SING N N 60 PQ2 O1D CCD DOUB N N 61 PQ2 CBD CCD SING N N 62 PQ2 CDD CDE SING N N 63 PQ2 CCD O2D SING N N 64 PQ2 O3D CDE DOUB N N 65 PQ2 CDE O4D SING N N 66 PQ2 CAA H1 SING N N 67 PQ2 CAA H2 SING N N 68 PQ2 CAB H3 SING N N 69 PQ2 CAB H4 SING N N 70 PQ2 CAC H5 SING N N 71 PQ2 CAC H6 SING N N 72 PQ2 CAD H7 SING N N 73 PQ2 CAD H8 SING N N 74 PQ2 CBA H9 SING N N 75 PQ2 CBA H10 SING N N 76 PQ2 CBB H11 SING N N 77 PQ2 CBB H12 SING N N 78 PQ2 CBC H13 SING N N 79 PQ2 CBC H14 SING N N 80 PQ2 CBD H15 SING N N 81 PQ2 CBD H16 SING N N 82 PQ2 CDA H17 SING N N 83 PQ2 CDA H18 SING N N 84 PQ2 CDB H19 SING N N 85 PQ2 CDB H20 SING N N 86 PQ2 CDC H21 SING N N 87 PQ2 CDC H22 SING N N 88 PQ2 CDD H23 SING N N 89 PQ2 CDD H24 SING N N 90 PQ2 CHA H25 SING N N 91 PQ2 CHB H26 SING N N 92 PQ2 CHC H27 SING N N 93 PQ2 CHD H28 SING N N 94 PQ2 CMA H29 SING N N 95 PQ2 CMA H30 SING N N 96 PQ2 CMA H31 SING N N 97 PQ2 CMB H32 SING N N 98 PQ2 CMB H33 SING N N 99 PQ2 CMB H34 SING N N 100 PQ2 NA H35 SING N N 101 PQ2 NC H36 SING N N 102 PQ2 O1B H37 SING N N 103 PQ2 O1C H38 SING N N 104 PQ2 O2A H39 SING N N 105 PQ2 O2D H40 SING N N 106 PQ2 O3A H41 SING N N 107 PQ2 O4B H42 SING N N 108 PQ2 O4C H43 SING N N 109 PQ2 O4D H44 SING N N 110 PQ2 ND H45 SING N N 111 PQ2 C3A H46 SING N N 112 PQ2 C3B H47 SING N N 113 PQ2 CHD H48 SING N N 114 # # 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 PQ2 SMILES ACDLabs 12.01 "N3=C4C=C5C(C(C(=Cc1nc(c(CCC(O)=O)c1CC(O)=O)Cc2c(c(c(n2)C=C3C(C4(CC(=O)O)C)CCC(O)=O)CC(O)=O)CCC(O)=O)N5)(C)CC(O)=O)CCC(O)=O" PQ2 InChI InChI 1.03 "InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23?,24?,41-,42-/m0/s1" PQ2 InChIKey InChI 1.03 CSWLXNNNLVVXKD-ORDMNHKBSA-N PQ2 SMILES_CANONICAL CACTVS 3.385 "C[C@]\1(CC(O)=O)[C@H](CCC(O)=O)/C2=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c(/C=C\1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" PQ2 SMILES CACTVS 3.385 "C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=CC3=NC(=Cc4[nH]c(Cc5[nH]c(C=C1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[CH](CCC(O)=O)[C]3(C)CC(O)=O" PQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC\1(C(/C/2=C/C3=N/C(=C\c4c(c(c([nH]4)Cc5c(c(c([nH]5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O" PQ2 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C(C2=CC3=NC(=Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C=C1N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier PQ2 "SYSTEMATIC NAME" ACDLabs 12.01 "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" PQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(5~{Z},10~{Z},14~{Z})-3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-8,13-dimethyl-7,12,20,21,23,24-hexahydroporphyrin-2-yl]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PQ2 "Create component" 2019-06-20 RCSB PQ2 "Modify aromatic_flag" 2019-06-20 RCSB PQ2 "Initial release" 2020-03-04 RCSB PQ2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PQ2 _pdbx_chem_comp_synonyms.name Precorrin-2 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##