data_CV0 # _chem_comp.id CV0 _chem_comp.name "MESOPORPHYRIN IX CONTAINING Rh" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H36 N4 O4 Rh" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-17 _chem_comp.pdbx_modified_date 2020-03-13 _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 667.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV0 _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 6K24 _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 CV0 O1A O1 O 0 1 N N N -4.153 -6.856 19.853 ? ? ? O1A CV0 1 CV0 CGA C1 C 0 1 N N N -3.769 -6.977 18.676 ? ? ? CGA CV0 2 CV0 O2A O2 O 0 1 N N N -3.862 -8.145 18.041 ? ? ? O2A CV0 3 CV0 CBA C2 C 0 1 N N N -3.177 -5.794 17.934 ? ? ? CBA CV0 4 CV0 CAA C3 C 0 1 N N N -2.832 -6.087 16.461 ? ? ? CAA CV0 5 CV0 C2A C4 C 0 1 N N N -2.031 -4.955 15.841 ? ? ? C2A CV0 6 CV0 C1A C5 C 0 1 N N N -2.532 -3.752 15.296 ? ? ? C1A CV0 7 CV0 CHA C6 C 0 1 N N N -3.960 -3.408 15.251 ? ? ? CHA CV0 8 CV0 C3A C7 C 0 1 N N N -0.658 -4.881 15.682 ? ? ? C3A CV0 9 CV0 CMA C8 C 0 1 N N N 0.387 -5.893 16.120 ? ? ? CMA CV0 10 CV0 C4A C9 C 0 1 N N N -0.408 -3.638 15.065 ? ? ? C4A CV0 11 CV0 CHB C10 C 0 1 N N N 0.943 -3.160 14.747 ? ? ? CHB CV0 12 CV0 C1B C11 C 0 1 Y N N 1.378 -1.895 14.092 ? ? ? C1B CV0 13 CV0 C2B C12 C 0 1 Y N N 2.685 -1.594 13.837 ? ? ? C2B CV0 14 CV0 CMB C13 C 0 1 N N N 3.932 -2.390 14.129 ? ? ? CMB CV0 15 CV0 C3B C14 C 0 1 Y N N 2.526 -0.349 13.260 ? ? ? C3B CV0 16 CV0 CAB C15 C 0 1 N N N 3.615 0.539 12.728 ? ? ? CAB CV0 17 CV0 CBB C16 C 0 1 N N N 4.461 -0.192 11.742 ? ? ? CBB CV0 18 CV0 NB N1 N 0 1 Y N N 0.444 -1.038 13.712 ? ? ? NB CV0 19 CV0 NA N2 N 0 1 N N N -1.535 -2.989 14.863 ? ? ? NA CV0 20 CV0 RH RH1 RH 0 0 N N N -1.631 -1.075 13.962 ? ? ? RH CV0 21 CV0 ND N3 N 0 1 N N S -3.708 -1.132 14.192 ? ? ? ND CV0 22 CV0 C4D C17 C 0 1 N N N -4.453 -2.139 14.713 ? ? ? C4D CV0 23 CV0 C3D C18 C 0 1 N N N -5.807 -1.788 14.709 ? ? ? C3D CV0 24 CV0 CAD C19 C 0 1 N N N -7.003 -2.562 15.160 ? ? ? CAD CV0 25 CV0 CBD C20 C 0 1 N N N -7.464 -3.362 13.937 ? ? ? CBD CV0 26 CV0 CGD C21 C 0 1 N N N -8.667 -4.248 14.266 ? ? ? CGD CV0 27 CV0 O1D O3 O 0 1 N N N -8.726 -4.980 15.381 ? ? ? O1D CV0 28 CV0 O2D O4 O 0 1 N N N -9.617 -4.254 13.508 ? ? ? O2D CV0 29 CV0 NC N4 N 0 1 N N N -1.730 0.837 13.044 ? ? ? NC CV0 30 CV0 C1C C22 C 0 1 N N N -0.731 1.561 12.590 ? ? ? C1C CV0 31 CV0 CHC C23 C 0 1 N N N 0.665 1.187 12.631 ? ? ? CHC CV0 32 CV0 C4B C24 C 0 1 Y N N 1.168 -0.051 13.228 ? ? ? C4B CV0 33 CV0 C2C C25 C 0 1 N N N -1.189 2.754 12.029 ? ? ? C2C CV0 34 CV0 CMC C26 C 0 1 N N N -0.389 3.900 11.384 ? ? ? CMC CV0 35 CV0 C3C C27 C 0 1 N N N -2.568 2.693 12.205 ? ? ? C3C CV0 36 CV0 CAC C28 C 0 1 N N N -3.546 3.757 11.851 ? ? ? CAC CV0 37 CV0 CBC C29 C 0 1 N N N -4.129 3.672 10.506 ? ? ? CBC CV0 38 CV0 C4C C30 C 0 1 N N N -2.845 1.502 12.817 ? ? ? C4C CV0 39 CV0 CHD C31 C 0 1 N N N -4.211 1.096 13.194 ? ? ? CHD CV0 40 CV0 C1D C32 C 0 1 N N N -4.542 -0.179 13.805 ? ? ? C1D CV0 41 CV0 C2D C33 C 0 1 N N N -5.845 -0.545 14.118 ? ? ? C2D CV0 42 CV0 CMD C34 C 0 1 N N N -7.075 0.290 13.889 ? ? ? CMD CV0 43 CV0 H1 H1 H 0 1 N N N -4.490 -7.688 20.164 ? ? ? H1 CV0 44 CV0 H2 H2 H 0 1 N N N -2.256 -5.488 18.451 ? ? ? H2 CV0 45 CV0 H3 H3 H 0 1 N N N -3.904 -4.969 17.961 ? ? ? H3 CV0 46 CV0 H4 H4 H 0 1 N N N -3.766 -6.216 15.894 ? ? ? H4 CV0 47 CV0 H5 H5 H 0 1 N N N -2.241 -7.013 16.410 ? ? ? H5 CV0 48 CV0 H6 H6 H 0 1 N N N -4.676 -4.122 15.631 ? ? ? H6 CV0 49 CV0 H7 H7 H 0 1 N N N -0.112 -6.765 16.569 ? ? ? H7 CV0 50 CV0 H8 H8 H 0 1 N N N 0.973 -6.216 15.247 ? ? ? H8 CV0 51 CV0 H9 H9 H 0 1 N N N 1.056 -5.431 16.861 ? ? ? H9 CV0 52 CV0 H10 H10 H 0 1 N N N 1.743 -3.827 15.031 ? ? ? H10 CV0 53 CV0 H11 H11 H 0 1 N N N 4.305 -2.134 15.132 ? ? ? H11 CV0 54 CV0 H12 H12 H 0 1 N N N 3.699 -3.464 14.088 ? ? ? H12 CV0 55 CV0 H13 H13 H 0 1 N N N 4.702 -2.153 13.380 ? ? ? H13 CV0 56 CV0 H14 H14 H 0 1 N N N 4.246 0.876 13.564 ? ? ? H14 CV0 57 CV0 H15 H15 H 0 1 N N N 3.160 1.412 12.236 ? ? ? H15 CV0 58 CV0 H16 H16 H 0 1 N N N 5.250 0.477 11.367 ? ? ? H16 CV0 59 CV0 H17 H17 H 0 1 N N N 4.921 -1.064 12.229 ? ? ? H17 CV0 60 CV0 H18 H18 H 0 1 N N N 3.836 -0.529 10.902 ? ? ? H18 CV0 61 CV0 H19 H19 H 0 1 N N N -7.798 -1.879 15.494 ? ? ? H19 CV0 62 CV0 H20 H20 H 0 1 N N N -6.733 -3.240 15.983 ? ? ? H20 CV0 63 CV0 H21 H21 H 0 1 N N N -6.635 -3.998 13.593 ? ? ? H21 CV0 64 CV0 H22 H22 H 0 1 N N N -7.745 -2.661 13.137 ? ? ? H22 CV0 65 CV0 H23 H23 H 0 1 N N N -9.562 -5.430 15.421 ? ? ? H23 CV0 66 CV0 H24 H24 H 0 1 N N N 1.383 1.865 12.193 ? ? ? H24 CV0 67 CV0 H25 H25 H 0 1 N N N 0.682 3.650 11.393 ? ? ? H25 CV0 68 CV0 H26 H26 H 0 1 N N N -0.724 4.042 10.346 ? ? ? H26 CV0 69 CV0 H27 H27 H 0 1 N N N -0.554 4.827 11.952 ? ? ? H27 CV0 70 CV0 H28 H28 H 0 1 N N N -3.034 4.727 11.935 ? ? ? H28 CV0 71 CV0 H29 H29 H 0 1 N N N -4.370 3.713 12.579 ? ? ? H29 CV0 72 CV0 H30 H30 H 0 1 N N N -4.832 4.505 10.357 ? ? ? H30 CV0 73 CV0 H31 H31 H 0 1 N N N -3.328 3.731 9.755 ? ? ? H31 CV0 74 CV0 H32 H32 H 0 1 N N N -4.664 2.717 10.398 ? ? ? H32 CV0 75 CV0 H33 H33 H 0 1 N N N -5.016 1.790 13.004 ? ? ? H33 CV0 76 CV0 H34 H34 H 0 1 N N N -7.962 -0.260 14.236 ? ? ? H34 CV0 77 CV0 H35 H35 H 0 1 N N N -6.987 1.233 14.448 ? ? ? H35 CV0 78 CV0 H36 H36 H 0 1 N N N -7.175 0.508 12.815 ? ? ? H36 CV0 79 # # 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 CV0 CBC CAC SING N N 1 CV0 CMC C2C SING N N 2 CV0 CBB CAB SING N N 3 CV0 CAC C3C SING N N 4 CV0 C2C C3C DOUB N N 5 CV0 C2C C1C SING N N 6 CV0 C3C C4C SING N N 7 CV0 C1C CHC DOUB N N 8 CV0 C1C NC SING N N 9 CV0 CHC C4B SING N N 10 CV0 CAB C3B SING N N 11 CV0 C4C NC DOUB N N 12 CV0 C4C CHD SING N N 13 CV0 NC RH SING N N 14 CV0 CHD C1D DOUB N N 15 CV0 C4B C3B DOUB Y N 16 CV0 C4B NB SING Y N 17 CV0 C3B C2B SING Y N 18 CV0 O2D CGD DOUB N N 19 CV0 NB RH SING N N 20 CV0 NB C1B SING Y N 21 CV0 C1D C2D SING N N 22 CV0 C1D ND SING N N 23 CV0 C2B C1B DOUB Y N 24 CV0 C2B CMB SING N N 25 CV0 CMD C2D SING N N 26 CV0 CBD CGD SING N N 27 CV0 CBD CAD SING N N 28 CV0 RH ND SING N N 29 CV0 RH NA SING N N 30 CV0 C1B CHB SING N N 31 CV0 C2D C3D DOUB N N 32 CV0 ND C4D SING N N 33 CV0 CGD O1D SING N N 34 CV0 C3D C4D SING N N 35 CV0 C3D CAD SING N N 36 CV0 C4D CHA DOUB N N 37 CV0 CHB C4A DOUB N N 38 CV0 NA C4A SING N N 39 CV0 NA C1A DOUB N N 40 CV0 C4A C3A SING N N 41 CV0 CHA C1A SING N N 42 CV0 C1A C2A SING N N 43 CV0 C3A C2A DOUB N N 44 CV0 C3A CMA SING N N 45 CV0 C2A CAA SING N N 46 CV0 CAA CBA SING N N 47 CV0 CBA CGA SING N N 48 CV0 O2A CGA DOUB N N 49 CV0 CGA O1A SING N N 50 CV0 O1A H1 SING N N 51 CV0 CBA H2 SING N N 52 CV0 CBA H3 SING N N 53 CV0 CAA H4 SING N N 54 CV0 CAA H5 SING N N 55 CV0 CHA H6 SING N N 56 CV0 CMA H7 SING N N 57 CV0 CMA H8 SING N N 58 CV0 CMA H9 SING N N 59 CV0 CHB H10 SING N N 60 CV0 CMB H11 SING N N 61 CV0 CMB H12 SING N N 62 CV0 CMB H13 SING N N 63 CV0 CAB H14 SING N N 64 CV0 CAB H15 SING N N 65 CV0 CBB H16 SING N N 66 CV0 CBB H17 SING N N 67 CV0 CBB H18 SING N N 68 CV0 CAD H19 SING N N 69 CV0 CAD H20 SING N N 70 CV0 CBD H21 SING N N 71 CV0 CBD H22 SING N N 72 CV0 O1D H23 SING N N 73 CV0 CHC H24 SING N N 74 CV0 CMC H25 SING N N 75 CV0 CMC H26 SING N N 76 CV0 CMC H27 SING N N 77 CV0 CAC H28 SING N N 78 CV0 CAC H29 SING N N 79 CV0 CBC H30 SING N N 80 CV0 CBC H31 SING N N 81 CV0 CBC H32 SING N N 82 CV0 CHD H33 SING N N 83 CV0 CMD H34 SING N N 84 CV0 CMD H35 SING N N 85 CV0 CMD H36 SING N N 86 # # 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 CV0 InChI InChI 1.03 "InChI=1S/C34H38N4O4.Rh/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;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" CV0 InChIKey InChI 1.03 NFQMMXJPHNTZHQ-RGGAHWMASA-L CV0 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C" CV0 SMILES CACTVS 3.385 "CCC1=C(C)C2=Cc3n4[Rh][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C" CV0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C)C" CV0 SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)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 CV0 "Create component" 2019-05-17 PDBJ CV0 "Modify name" 2019-05-21 PDBJ CV0 "Initial release" 2020-03-18 RCSB ##