data_BWU # _chem_comp.id BWU _chem_comp.name "Tetraphenylporphycene contating cobalt" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H28 Co N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Co-9,10,19,20-Tetraphenylporphycene" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-25 _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 671.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6JLG _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 BWU C10 C1 C 0 1 Y N N 60.556 7.344 14.252 ? ? ? C10 BWU 1 BWU C13 C2 C 0 1 Y N N 55.703 -1.196 24.557 ? ? ? C13 BWU 2 BWU C15 C3 C 0 1 Y N N 55.262 -0.956 22.198 ? ? ? C15 BWU 3 BWU C20 C4 C 0 1 Y N N 53.861 2.412 22.502 ? ? ? C20 BWU 4 BWU C11 C5 C 0 1 Y N N 56.575 0.694 23.363 ? ? ? C11 BWU 5 BWU C12 C6 C 0 1 Y N N 56.424 -0.011 24.549 ? ? ? C12 BWU 6 BWU C19 C7 C 0 1 Y N N 52.744 2.405 23.327 ? ? ? C19 BWU 7 BWU C44 C8 C 0 1 N N N 53.988 3.241 18.770 ? ? ? C44 BWU 8 BWU C41 C9 C 0 1 N N N 54.399 4.016 17.708 ? ? ? C41 BWU 9 BWU C43 C10 C 0 1 N N N 55.111 2.596 19.289 ? ? ? C43 BWU 10 BWU N4 N1 N 0 1 N N N 56.190 2.951 18.554 ? ? ? N4 BWU 11 BWU C42 C11 C 0 1 N N N 55.754 3.806 17.624 ? ? ? C42 BWU 12 BWU C40 C12 C 0 1 N N N 56.583 4.418 16.698 ? ? ? C40 BWU 13 BWU C37 C13 C 0 1 N N N 56.140 5.285 15.726 ? ? ? C37 BWU 14 BWU N3 N2 N 0 1 N N S 57.917 4.229 16.645 ? ? ? N3 BWU 15 BWU C39 C14 C 0 1 N N N 58.359 5.011 15.630 ? ? ? C39 BWU 16 BWU C38 C15 C 0 1 N N N 57.277 5.672 15.057 ? ? ? C38 BWU 17 BWU C26 C16 C 0 1 N N N 59.754 5.168 15.149 ? ? ? C26 BWU 18 BWU C22 C17 C 0 1 Y N N 59.962 6.120 14.020 ? ? ? C22 BWU 19 BWU C9 C18 C 0 1 Y N N 60.740 8.219 13.186 ? ? ? C9 BWU 20 BWU C8 C19 C 0 1 Y N N 60.334 7.861 11.903 ? ? ? C8 BWU 21 BWU C7 C20 C 0 1 Y N N 59.747 6.627 11.671 ? ? ? C7 BWU 22 BWU C6 C21 C 0 1 Y N N 59.554 5.766 12.740 ? ? ? C6 BWU 23 BWU C28 C22 C 0 1 N N N 55.073 1.655 20.452 ? ? ? C28 BWU 24 BWU C24 C23 C 0 1 Y N N 53.861 1.669 21.331 ? ? ? C24 BWU 25 BWU C18 C24 C 0 1 Y N N 51.622 1.669 22.982 ? ? ? C18 BWU 26 BWU C17 C25 C 0 1 Y N N 51.631 0.916 21.819 ? ? ? C17 BWU 27 BWU C16 C26 C 0 1 Y N N 52.751 0.916 20.992 ? ? ? C16 BWU 28 BWU C27 C27 C 0 1 N N N 56.138 0.999 20.926 ? ? ? C27 BWU 29 BWU C23 C28 C 0 1 Y N N 55.982 0.227 22.196 ? ? ? C23 BWU 30 BWU C14 C29 C 0 1 Y N N 55.130 -1.673 23.381 ? ? ? C14 BWU 31 BWU C29 C30 C 0 1 Y N N 57.530 1.146 20.422 ? ? ? C29 BWU 32 BWU C32 C31 C 0 1 Y N N 58.609 0.448 20.971 ? ? ? C32 BWU 33 BWU C31 C32 C 0 1 Y N N 59.742 0.790 20.266 ? ? ? C31 BWU 34 BWU C30 C33 C 0 1 Y N N 59.294 1.684 19.311 ? ? ? C30 BWU 35 BWU N1 N3 N 0 1 Y N N 57.965 1.910 19.391 ? ? ? N1 BWU 36 BWU C36 C34 C 0 1 N N N 60.126 2.301 18.388 ? ? ? C36 BWU 37 BWU N2 N4 N 0 1 N N N 59.683 3.176 17.477 ? ? ? N2 BWU 38 BWU C35 C35 C 0 1 N N N 61.487 2.071 18.295 ? ? ? C35 BWU 39 BWU C34 C36 C 0 1 N N N 61.897 2.856 17.244 ? ? ? C34 BWU 40 BWU C33 C37 C 0 1 N N N 60.772 3.545 16.768 ? ? ? C33 BWU 41 BWU C25 C38 C 0 1 N N N 60.820 4.540 15.658 ? ? ? C25 BWU 42 BWU C21 C39 C 0 1 Y N N 62.181 4.920 15.163 ? ? ? C21 BWU 43 BWU C1 C40 C 0 1 Y N N 62.649 4.420 13.953 ? ? ? C1 BWU 44 BWU C5 C41 C 0 1 Y N N 62.996 5.719 15.938 ? ? ? C5 BWU 45 BWU C4 C42 C 0 1 Y N N 64.270 6.058 15.480 ? ? ? C4 BWU 46 BWU C3 C43 C 0 1 Y N N 64.734 5.574 14.263 ? ? ? C3 BWU 47 BWU C2 C44 C 0 1 Y N N 63.925 4.735 13.513 ? ? ? C2 BWU 48 BWU CO CO1 CO 0 0 N N N 57.904 3.092 17.951 ? ? ? CO BWU 49 BWU H1 H1 H 0 1 N N N 60.874 7.619 15.247 ? ? ? H1 BWU 50 BWU H2 H2 H 0 1 N N N 55.586 -1.750 25.477 ? ? ? H2 BWU 51 BWU H3 H3 H 0 1 N N N 54.807 -1.318 21.288 ? ? ? H3 BWU 52 BWU H4 H4 H 0 1 N N N 54.729 2.995 22.772 ? ? ? H4 BWU 53 BWU H5 H5 H 0 1 N N N 57.154 1.606 23.347 ? ? ? H5 BWU 54 BWU H6 H6 H 0 1 N N N 56.866 0.361 25.461 ? ? ? H6 BWU 55 BWU H7 H7 H 0 1 N N N 52.750 2.977 24.243 ? ? ? H7 BWU 56 BWU H8 H8 H 0 1 N N N 52.976 3.149 19.136 ? ? ? H8 BWU 57 BWU H9 H9 H 0 1 N N N 53.790 4.649 17.080 ? ? ? H9 BWU 58 BWU H11 H11 H 0 1 N N N 55.123 5.593 15.531 ? ? ? H11 BWU 59 BWU H13 H13 H 0 1 N N N 57.322 6.367 14.232 ? ? ? H13 BWU 60 BWU H14 H14 H 0 1 N N N 61.200 9.181 13.355 ? ? ? H14 BWU 61 BWU H15 H15 H 0 1 N N N 60.477 8.549 11.083 ? ? ? H15 BWU 62 BWU H16 H16 H 0 1 N N N 59.445 6.341 10.674 ? ? ? H16 BWU 63 BWU H17 H17 H 0 1 N N N 59.081 4.809 12.576 ? ? ? H17 BWU 64 BWU H18 H18 H 0 1 N N N 50.747 1.682 23.615 ? ? ? H18 BWU 65 BWU H19 H19 H 0 1 N N N 50.766 0.327 21.553 ? ? ? H19 BWU 66 BWU H20 H20 H 0 1 N N N 52.753 0.328 20.086 ? ? ? H20 BWU 67 BWU H21 H21 H 0 1 N N N 54.581 -2.603 23.388 ? ? ? H21 BWU 68 BWU H22 H22 H 0 1 N N N 58.563 -0.239 21.803 ? ? ? H22 BWU 69 BWU H23 H23 H 0 1 N N N 60.751 0.439 20.423 ? ? ? H23 BWU 70 BWU H24 H24 H 0 1 N N N 62.091 1.421 18.910 ? ? ? H24 BWU 71 BWU H26 H26 H 0 1 N N N 62.902 2.929 16.856 ? ? ? H26 BWU 72 BWU H27 H27 H 0 1 N N N 62.015 3.783 13.353 ? ? ? H27 BWU 73 BWU H28 H28 H 0 1 N N N 62.650 6.081 16.895 ? ? ? H28 BWU 74 BWU H29 H29 H 0 1 N N N 64.900 6.701 16.076 ? ? ? H29 BWU 75 BWU H30 H30 H 0 1 N N N 65.715 5.849 13.905 ? ? ? H30 BWU 76 BWU H31 H31 H 0 1 N N N 64.290 4.325 12.583 ? ? ? H31 BWU 77 # # 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 BWU C10 C22 DOUB Y N 1 BWU C10 C9 SING Y N 2 BWU C13 C12 DOUB Y N 3 BWU C13 C14 SING Y N 4 BWU C15 C23 SING Y N 5 BWU C15 C14 DOUB Y N 6 BWU C20 C19 DOUB Y N 7 BWU C20 C24 SING Y N 8 BWU C11 C12 SING Y N 9 BWU C11 C23 DOUB Y N 10 BWU C19 C18 SING Y N 11 BWU C44 C41 DOUB N N 12 BWU C44 C43 SING N N 13 BWU C41 C42 SING N N 14 BWU C43 N4 DOUB N N 15 BWU C43 C28 SING N N 16 BWU N4 C42 SING N N 17 BWU N4 CO SING N N 18 BWU C42 C40 DOUB N N 19 BWU C40 C37 SING N N 20 BWU C40 N3 SING N N 21 BWU C37 C38 DOUB N N 22 BWU N3 C39 SING N N 23 BWU N3 CO SING N N 24 BWU C39 C38 SING N N 25 BWU C39 C26 DOUB N N 26 BWU C26 C22 SING N N 27 BWU C26 C25 SING N N 28 BWU C22 C6 SING Y N 29 BWU C9 C8 DOUB Y N 30 BWU C8 C7 SING Y N 31 BWU C7 C6 DOUB Y N 32 BWU C28 C24 SING N N 33 BWU C28 C27 DOUB N N 34 BWU C24 C16 DOUB Y N 35 BWU C18 C17 DOUB Y N 36 BWU C17 C16 SING Y N 37 BWU C27 C23 SING N N 38 BWU C27 C29 SING N N 39 BWU C29 C32 DOUB Y N 40 BWU C29 N1 SING Y N 41 BWU C32 C31 SING Y N 42 BWU C31 C30 DOUB Y N 43 BWU C30 N1 SING Y N 44 BWU C30 C36 SING N N 45 BWU N1 CO SING N N 46 BWU C36 N2 DOUB N N 47 BWU C36 C35 SING N N 48 BWU N2 C33 SING N N 49 BWU N2 CO SING N N 50 BWU C35 C34 DOUB N N 51 BWU C34 C33 SING N N 52 BWU C33 C25 DOUB N N 53 BWU C25 C21 SING N N 54 BWU C21 C1 DOUB Y N 55 BWU C21 C5 SING Y N 56 BWU C1 C2 SING Y N 57 BWU C5 C4 DOUB Y N 58 BWU C4 C3 SING Y N 59 BWU C3 C2 DOUB Y N 60 BWU C10 H1 SING N N 61 BWU C13 H2 SING N N 62 BWU C15 H3 SING N N 63 BWU C20 H4 SING N N 64 BWU C11 H5 SING N N 65 BWU C12 H6 SING N N 66 BWU C19 H7 SING N N 67 BWU C44 H8 SING N N 68 BWU C41 H9 SING N N 69 BWU C37 H11 SING N N 70 BWU C38 H13 SING N N 71 BWU C9 H14 SING N N 72 BWU C8 H15 SING N N 73 BWU C7 H16 SING N N 74 BWU C6 H17 SING N N 75 BWU C18 H18 SING N N 76 BWU C17 H19 SING N N 77 BWU C16 H20 SING N N 78 BWU C14 H21 SING N N 79 BWU C32 H22 SING N N 80 BWU C31 H23 SING N N 81 BWU C35 H24 SING N N 82 BWU C34 H26 SING N N 83 BWU C1 H27 SING N N 84 BWU C5 H28 SING N N 85 BWU C4 H29 SING N N 86 BWU C3 H30 SING N N 87 BWU C2 H31 SING N N 88 # # 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 BWU InChI InChI 1.03 "InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-37-25-21-33(45-37)34-23-27-39(47-34)43(31-17-9-3-10-18-31)44(32-19-11-4-12-20-32)40-28-24-36(48-40)35-22-26-38(46-35)42(41)30-15-7-2-8-16-30;/h1-28H;/q-2;+2/b34-33-,36-35-,41-37-,42-38-,42-41-,43-39-,44-40-,44-43-;" BWU InChIKey InChI 1.03 PWICVPBSZDUOSZ-LIDSSYNJSA-N BWU SMILES_CANONICAL CACTVS 3.385 "[Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N@]16)C=C5)c%10ccccc%10" BWU SMILES CACTVS 3.385 "[Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N]16)C=C5)c%10ccccc%10" BWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c1ccccc1)C=C3)c1ccccc1" BWU SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c1ccccc1)C=C3)c1ccccc1" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BWU "Create component" 2019-03-25 PDBJ BWU "Initial release" 2020-03-11 RCSB BWU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BWU _pdbx_chem_comp_synonyms.name "Co-9,10,19,20-Tetraphenylporphycene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##