data_GIX # _chem_comp.id GIX _chem_comp.name "PROTOPORPHYRIN IX CONTAINING GA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H32 Ga N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 5 _chem_comp.pdbx_initial_date 2011-03-07 _chem_comp.pdbx_modified_date 2011-06-07 _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 630.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GIX _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 3QUG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 GIX GA GA GA 3 0 N N N 8.691 -18.924 -2.367 1.088 -0.132 0.007 GA GIX 1 GIX NA NA N 0 1 N N S 9.411 -20.495 -3.396 -0.155 -1.366 -0.526 NA GIX 2 GIX NB NB N 1 1 N N R 9.567 -17.383 -3.582 2.200 -1.211 0.983 NB GIX 3 GIX NC NC N 0 1 Y N N 8.193 -17.322 -1.169 2.323 0.814 -0.958 NC GIX 4 GIX ND ND N 1 1 N N S 8.076 -20.521 -0.927 -0.028 1.231 0.508 ND GIX 5 GIX C1A C1A C 0 1 N N N 9.367 -21.863 -3.149 -1.499 -1.084 -0.644 C1A GIX 6 GIX O1A O1A O 0 1 N N N 8.274 -24.993 -6.887 -6.890 -2.989 -0.815 O1A GIX 7 GIX C1B C1B C 0 1 N N N 10.352 -17.724 -4.657 1.904 -2.485 1.280 C1B GIX 8 GIX C1C C1C C 0 1 Y N N 8.389 -15.960 -1.325 3.668 0.508 -0.965 C1C GIX 9 GIX C1D C1D C 0 1 N N N 7.568 -20.125 0.305 0.253 2.521 0.277 C1D GIX 10 GIX O1D O1D O 0 1 N N N 8.584 -23.688 3.229 -6.579 3.541 0.933 O1D GIX 11 GIX C2A C2A C 0 1 N N N 10.047 -22.513 -4.240 -2.023 -2.251 -1.203 C2A GIX 12 GIX O2A O2A O 0 1 N N N 6.929 -23.694 -5.642 -5.851 -2.672 -2.740 O2A GIX 13 GIX C2B C2B C 0 1 N N N 10.794 -16.468 -5.277 2.901 -2.884 2.196 C2B GIX 14 GIX C2C C2C C 0 1 Y N N 7.837 -15.314 -0.176 4.210 1.394 -1.885 C2C GIX 15 GIX C2D C2D C 0 1 N N N 7.239 -21.314 1.057 -0.777 3.239 1.017 C2D GIX 16 GIX O2D O2D O 0 1 N N N 10.586 -23.452 2.281 -5.544 3.082 2.830 O2D GIX 17 GIX C3A C3A C 0 1 N N N 10.570 -21.570 -5.045 -1.097 -3.265 -1.011 C3A GIX 18 GIX C3B C3B C 0 1 N N N 10.342 -15.443 -4.516 3.967 -2.007 2.022 C3B GIX 19 GIX C3C C3C C 0 1 Y N N 7.403 -16.240 0.707 3.244 2.383 -2.160 C3C GIX 20 GIX C3D C3D C 0 1 N N N 7.655 -22.550 0.197 -1.798 2.335 1.214 C3D GIX 21 GIX C4A C4A C 0 1 N N N 10.219 -20.255 -4.514 -0.004 -2.723 -0.333 C4A GIX 22 GIX C4B C4B C 0 1 N N N 9.594 -16.011 -3.428 3.532 -1.070 0.979 C4B GIX 23 GIX C4C C4C C 0 1 Y N N 7.673 -17.564 0.110 2.147 2.133 -1.315 C4C GIX 24 GIX C4D C4D C 0 1 N N N 8.211 -21.908 -1.000 -1.358 1.095 0.586 C4D GIX 25 GIX CAA CAA C 0 1 N N N 10.166 -24.064 -4.386 -3.356 -2.384 -1.892 CAA GIX 26 GIX CAB CAB C 0 1 N N N 10.436 -13.900 -4.635 5.257 -2.017 2.733 CAB GIX 27 GIX CAC CAC C 0 1 N N N 6.725 -16.064 2.095 3.362 3.474 -3.145 CAC GIX 28 GIX CAD CAD C 0 1 N N N 7.546 -24.079 0.507 -3.102 2.578 1.930 CAD GIX 29 GIX CBA CBA C 0 1 N N N 8.785 -24.732 -4.511 -4.447 -2.632 -0.848 CBA GIX 30 GIX CBB CBB C 0 1 N N N 11.191 -13.311 -5.549 6.179 -1.103 2.449 CBB GIX 31 GIX CBC CBC C 0 1 N N N 6.757 -14.887 2.759 4.445 4.243 -3.159 CBC GIX 32 GIX CBD CBD C 0 1 N N N 8.919 -24.580 0.989 -4.181 2.954 0.913 CBD GIX 33 GIX CGA CGA C 0 1 N N N 7.954 -24.452 -5.769 -5.781 -2.766 -1.537 CGA GIX 34 GIX CGD CGD C 0 1 N N N 9.390 -23.857 2.247 -5.484 3.197 1.629 CGD GIX 35 GIX CHA CHA C 0 1 N N N 8.710 -22.516 -2.126 -2.065 0.059 -0.066 CHA GIX 36 GIX CHB CHB C 0 1 N N N 10.572 -19.025 -5.093 0.940 -3.236 0.562 CHB GIX 37 GIX CHC CHC C 0 1 N N N 8.924 -15.334 -2.445 4.233 -0.337 0.007 CHC GIX 38 GIX CHD CHD C 0 1 N N N 7.340 -18.779 0.722 1.197 2.942 -0.688 CHD GIX 39 GIX CMA CMA C 0 1 N N N 11.413 -21.831 -6.328 -1.245 -4.698 -1.454 CMA GIX 40 GIX CMB CMB C 0 1 N N N 11.630 -16.392 -6.568 2.825 -4.031 3.170 CMB GIX 41 GIX CMC CMC C 0 1 N N N 7.799 -13.769 -0.118 5.589 1.312 -2.487 CMC GIX 42 GIX CMD CMD C 0 1 N N N 6.597 -21.377 2.441 -0.734 4.674 1.473 CMD GIX 43 GIX HO1A HO1A H 0 0 N N N 7.646 -24.739 -7.553 -7.722 -3.068 -1.301 HO1A GIX 44 GIX HO1D HO1D H 0 0 N N N 9.032 -23.233 3.932 -7.391 3.687 1.436 HO1D GIX 45 GIX HAA HAA H 0 1 N N N 10.751 -24.290 -5.290 -3.577 -1.467 -2.437 HAA GIX 46 GIX HAAA HAAA H 0 0 N N N 10.673 -24.465 -3.496 -3.323 -3.222 -2.589 HAAA GIX 47 GIX HAB HAB H 0 1 N N N 9.868 -13.287 -3.951 5.453 -2.767 3.485 HAB GIX 48 GIX HAC HAC H 0 1 N N N 6.215 -16.905 2.541 2.567 3.648 -3.855 HAC GIX 49 GIX HAD HAD H 0 1 N N N 6.792 -24.247 1.290 -3.400 1.673 2.459 HAD GIX 50 GIX HADA HADA H 0 0 N N N 7.249 -24.623 -0.402 -2.977 3.392 2.645 HADA GIX 51 GIX HBA HBA H 0 1 N N N 8.957 -25.818 -4.482 -4.226 -3.550 -0.303 HBA GIX 52 GIX HBAA HBAA H 0 0 N N N 8.188 -24.384 -3.655 -4.481 -1.795 -0.151 HBAA GIX 53 GIX HBB HBB H 0 1 N N N 11.232 -12.233 -5.602 7.125 -1.111 2.970 HBB GIX 54 GIX HBBA HBBA H 0 0 N N N 11.766 -13.908 -6.241 5.983 -0.354 1.697 HBBA GIX 55 GIX HBC HBC H 0 1 N N N 6.276 -14.797 3.722 4.531 5.042 -3.880 HBC GIX 56 GIX HBCA HBCA H 0 0 N N N 7.263 -14.037 2.327 5.240 4.069 -2.448 HBCA GIX 57 GIX HBD HBD H 0 1 N N N 8.841 -25.654 1.212 -3.882 3.859 0.384 HBD GIX 58 GIX HBDA HBDA H 0 0 N N N 9.655 -24.407 0.190 -4.305 2.140 0.198 HBDA GIX 59 GIX HHA HHA H 0 1 N N N 8.578 -23.584 -2.218 -3.139 0.158 -0.124 HHA GIX 60 GIX HHB HHB H 0 1 N N N 11.101 -19.103 -6.031 0.935 -4.304 0.721 HHB GIX 61 GIX HHC HHC H 0 1 N N N 8.806 -14.265 -2.544 5.308 -0.431 0.006 HHC GIX 62 GIX HHD HHD H 0 1 N N N 6.825 -18.681 1.666 1.182 3.985 -0.967 HHD GIX 63 GIX HMA HMA H 0 1 N N N 10.745 -21.896 -7.199 -2.203 -4.825 -1.959 HMA GIX 64 GIX HMAA HMAA H 0 0 N N N 12.125 -21.005 -6.473 -0.436 -4.950 -2.141 HMAA GIX 65 GIX HMAB HMAB H 0 0 N N N 11.965 -22.776 -6.218 -1.202 -5.354 -0.585 HMAB GIX 66 GIX HMB HMB H 0 1 N N N 11.826 -15.339 -6.817 3.207 -4.936 2.696 HMB GIX 67 GIX HMBA HMBA H 0 0 N N N 12.585 -16.917 -6.418 3.426 -3.801 4.050 HMBA GIX 68 GIX HMBB HMBB H 0 0 N N N 11.076 -16.867 -7.392 1.788 -4.187 3.468 HMBB GIX 69 GIX HMC HMC H 0 1 N N N 6.857 -13.408 -0.557 5.553 0.720 -3.401 HMC GIX 70 GIX HMCA HMCA H 0 0 N N N 7.865 -13.440 0.930 5.945 2.316 -2.719 HMCA GIX 71 GIX HMCB HMCB H 0 0 N N N 8.648 -13.360 -0.685 6.269 0.842 -1.776 HMCB GIX 72 GIX HMD HMD H 0 1 N N N 6.475 -22.428 2.742 -1.154 5.315 0.698 HMD GIX 73 GIX HMDA HMDA H 0 0 N N N 7.241 -20.860 3.168 -1.315 4.782 2.389 HMDA GIX 74 GIX HMDB HMDB H 0 0 N N N 5.612 -20.888 2.411 0.300 4.964 1.663 HMDB GIX 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 GIX GA NA SING N N 1 GIX GA NB SING N N 2 GIX GA NC SING N N 3 GIX GA ND SING N N 4 GIX NA C1A SING N N 5 GIX NA C4A SING N N 6 GIX NB C1B DOUB N N 7 GIX NB C4B SING N N 8 GIX NC C1C SING Y N 9 GIX NC C4C SING Y N 10 GIX ND C1D SING N N 11 GIX ND C4D DOUB N N 12 GIX C1A C2A SING N N 13 GIX C1A CHA DOUB N N 14 GIX O1A CGA SING N N 15 GIX C1B C2B SING N N 16 GIX C1B CHB SING N N 17 GIX C1C C2C DOUB Y N 18 GIX C1C CHC SING N N 19 GIX C1D C2D SING N N 20 GIX C1D CHD DOUB N N 21 GIX O1D CGD SING N N 22 GIX C2A C3A DOUB N N 23 GIX C2A CAA SING N N 24 GIX O2A CGA DOUB N N 25 GIX C2B C3B DOUB N N 26 GIX C2B CMB SING N N 27 GIX C2C C3C SING Y N 28 GIX C2C CMC SING N N 29 GIX C2D C3D DOUB N N 30 GIX C2D CMD SING N N 31 GIX O2D CGD DOUB N N 32 GIX C3A C4A SING N N 33 GIX C3A CMA SING N N 34 GIX C3B C4B SING N N 35 GIX C3B CAB SING N N 36 GIX C3C C4C DOUB Y N 37 GIX C3C CAC SING N N 38 GIX C3D C4D SING N N 39 GIX C3D CAD SING N N 40 GIX C4A CHB DOUB N N 41 GIX C4B CHC DOUB N N 42 GIX C4C CHD SING N N 43 GIX C4D CHA SING N N 44 GIX CAA CBA SING N N 45 GIX CAB CBB DOUB N N 46 GIX CAC CBC DOUB N N 47 GIX CAD CBD SING N N 48 GIX CBA CGA SING N N 49 GIX CBD CGD SING N N 50 GIX O1A HO1A SING N N 51 GIX O1D HO1D SING N N 52 GIX CAA HAA SING N N 53 GIX CAA HAAA SING N N 54 GIX CAB HAB SING N N 55 GIX CAC HAC SING N N 56 GIX CAD HAD SING N N 57 GIX CAD HADA SING N N 58 GIX CBA HBA SING N N 59 GIX CBA HBAA SING N N 60 GIX CBB HBB SING N N 61 GIX CBB HBBA SING N N 62 GIX CBC HBC SING N N 63 GIX CBC HBCA SING N N 64 GIX CBD HBD SING N N 65 GIX CBD HBDA SING N N 66 GIX CHA HHA SING N N 67 GIX CHB HHB SING N N 68 GIX CHC HHC SING N N 69 GIX CHD HHD SING N N 70 GIX CMA HMA SING N N 71 GIX CMA HMAA SING N N 72 GIX CMA HMAB SING N N 73 GIX CMB HMB SING N N 74 GIX CMB HMBA SING N N 75 GIX CMB HMBB SING N N 76 GIX CMC HMC SING N N 77 GIX CMC HMCA SING N N 78 GIX CMC HMCB SING N N 79 GIX CMD HMD SING N N 80 GIX CMD HMDA SING N N 81 GIX CMD HMDB SING N N 82 # 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 GIX InChI InChI 1.03 ;InChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; GIX InChIKey InChI 1.03 XUFWVOPKBVHDTA-RGGAHWMASA-L GIX SMILES_CANONICAL CACTVS 3.370 "CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C" GIX SMILES CACTVS 3.370 "CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C" GIX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C" GIX SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)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 GIX "Create component" 2011-03-07 PDBJ GIX "Modify aromatic_flag" 2011-06-04 RCSB GIX "Modify descriptor" 2011-06-04 RCSB GIX "Modify descriptor" 2011-06-07 RCSB #