data_7BU # _chem_comp.id 7BU _chem_comp.name "[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H8 F12 N4 Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[5,10,15,20-Tetrakis(trifluoromethyl)porphinato]zinc(II)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2021-03-13 _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 645.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BU _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 5TGY _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 7BU NA1 N1 N 0 1 N N N -1.056 -8.799 -18.755 -1.056 -8.799 -18.755 NA1 7BU 1 7BU NB2 N2 N 0 1 N N N -2.891 -8.167 -20.865 -2.891 -8.167 -20.865 NB2 7BU 2 7BU ND4 N3 N 0 1 N N N -3.162 -10.044 -17.233 -3.162 -10.044 -17.233 ND4 7BU 3 7BU CHA C1 C 0 1 N N N -0.742 -10.421 -16.890 -0.742 -10.421 -16.890 CHA 7BU 4 7BU CHB C2 C 0 1 N N N -0.666 -7.151 -20.568 -0.666 -7.151 -20.568 CHB 7BU 5 7BU CHC C3 C 0 1 N N N -5.011 -8.986 -21.813 -5.011 -8.986 -21.813 CHC 7BU 6 7BU CHD C4 C 0 1 N N N -5.633 -10.176 -17.099 -5.633 -10.176 -17.099 CHD 7BU 7 7BU C1A C5 C 0 1 N N N -0.264 -9.511 -17.889 -0.264 -9.511 -17.889 C1A 7BU 8 7BU C1B C6 C 0 1 N N N -1.856 -7.378 -21.307 -1.856 -7.378 -21.307 C1B 7BU 9 7BU C1C C7 C 0 1 Y N N -5.599 -9.457 -20.605 -5.599 -9.457 -20.605 C1C 7BU 10 7BU C1D C8 C 0 1 N N N -4.322 -10.418 -16.591 -4.322 -10.418 -16.591 C1D 7BU 11 7BU C1FA C9 C 0 0 N N N 0.357 -11.189 -16.123 0.357 -11.189 -16.123 C1FA 7BU 12 7BU C1FB C10 C 0 0 N N N 0.365 -6.160 -21.129 0.365 -6.160 -21.129 C1FB 7BU 13 7BU C1FC C11 C 0 0 N N N -5.878 -9.170 -23.062 -5.878 -9.170 -23.062 C1FC 7BU 14 7BU C1FD C12 C 0 0 N N N -6.832 -10.561 -16.219 -6.832 -10.561 -16.219 C1FD 7BU 15 7BU C2A C13 C 0 1 N N N 1.130 -9.112 -18.086 1.130 -9.112 -18.086 C2A 7BU 16 7BU C2B C14 C 0 1 N N N -2.103 -6.989 -22.687 -2.103 -6.989 -22.687 C2B 7BU 17 7BU C2C C15 C 0 1 Y N N -6.982 -9.905 -20.451 -6.982 -9.905 -20.451 C2C 7BU 18 7BU C2D C16 C 0 1 N N N -3.984 -11.249 -15.443 -3.984 -11.249 -15.443 C2D 7BU 19 7BU C3A C17 C 0 1 N N N 1.144 -8.163 -19.055 1.144 -8.163 -19.055 C3A 7BU 20 7BU C3B C18 C 0 1 N N N -3.276 -7.552 -23.054 -3.276 -7.552 -23.054 C3B 7BU 21 7BU C3C C19 C 0 1 Y N N -7.172 -10.171 -19.140 -7.172 -10.171 -19.140 C3C 7BU 22 7BU C3D C20 C 0 1 N N N -2.632 -11.372 -15.422 -2.632 -11.372 -15.422 C3D 7BU 23 7BU C4A C21 C 0 1 N N N -0.233 -7.970 -19.482 -0.233 -7.970 -19.482 C4A 7BU 24 7BU C4B C22 C 0 1 N N N -3.781 -8.294 -21.906 -3.781 -8.294 -21.906 C4B 7BU 25 7BU C4C C23 C 0 1 Y N N -5.914 -9.894 -18.462 -5.914 -9.894 -18.462 C4C 7BU 26 7BU C4D C24 C 0 1 N N N -2.108 -10.617 -16.550 -2.108 -10.617 -16.550 C4D 7BU 27 7BU NC3 N4 N 0 1 Y N N -4.986 -9.466 -19.378 -4.986 -9.466 -19.378 NC3 7BU 28 7BU F21A F1 F 0 0 N N N 0.856 -10.455 -15.105 0.856 -10.455 -15.105 F21A 7BU 29 7BU F21B F2 F 0 0 N N N -0.228 -5.091 -21.720 -0.228 -5.091 -21.720 F21B 7BU 30 7BU F21C F3 F 0 0 N N N -5.204 -9.172 -24.220 -5.204 -9.172 -24.220 F21C 7BU 31 7BU F21D F4 F 0 0 N N N -7.957 -9.864 -16.507 -7.957 -9.864 -16.507 F21D 7BU 32 7BU F22A F5 F 0 0 N N N 1.420 -11.483 -16.906 1.420 -11.483 -16.906 F22A 7BU 33 7BU F22B F6 F 0 0 N N N 1.166 -6.697 -22.079 1.166 -6.697 -22.079 F22B 7BU 34 7BU F22C F7 F 0 0 N N N -6.547 -10.348 -23.048 -6.547 -10.348 -23.048 F22C 7BU 35 7BU F22D F8 F 0 0 N N N -6.588 -10.316 -14.917 -6.588 -10.316 -14.917 F22D 7BU 36 7BU F23A F9 F 0 0 N N N -0.040 -12.362 -15.580 -0.040 -12.362 -15.580 F23A 7BU 37 7BU F23B F10 F 0 0 N N N 1.175 -5.667 -20.163 1.175 -5.667 -20.163 F23B 7BU 38 7BU F23C F11 F 0 0 N N N -6.810 -8.193 -23.163 -6.810 -8.193 -23.163 F23C 7BU 39 7BU F23D F12 F 0 0 N N N -7.142 -11.875 -16.325 -7.142 -11.875 -16.325 F23D 7BU 40 7BU ZN ZN1 ZN 0 0 N N N -3.119 -8.736 -18.871 -3.119 -8.736 -18.871 ZN 7BU 41 7BU H2A1 H1 H 0 0 N N N 1.988 -9.501 -17.558 1.988 -9.501 -17.558 H2A1 7BU 42 7BU H2B1 H2 H 0 0 N N N -1.469 -6.368 -23.302 -1.469 -6.368 -23.302 H2B1 7BU 43 7BU H2C1 H3 H 0 0 N N N -7.715 -10.005 -21.238 -7.715 -10.005 -21.238 H2C1 7BU 44 7BU H2D1 H4 H 0 0 N N N -4.679 -11.685 -14.740 -4.679 -11.685 -14.741 H2D1 7BU 45 7BU H3A1 H5 H 0 0 N N N 2.013 -7.648 -19.437 2.013 -7.648 -19.437 H3A1 7BU 46 7BU H3B1 H6 H 0 0 N N N -3.751 -7.467 -24.020 -3.751 -7.467 -24.020 H3B1 7BU 47 7BU H3C1 H7 H 0 0 N N N -8.085 -10.523 -18.682 -8.085 -10.523 -18.682 H3C1 7BU 48 7BU H3D1 H8 H 0 0 N N N -2.052 -11.928 -14.700 -2.052 -11.928 -14.700 H3D1 7BU 49 # # 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 7BU F21C C1FC SING N N 1 7BU F23C C1FC SING N N 2 7BU C1FC F22C SING N N 3 7BU C1FC CHC SING N N 4 7BU C3B C2B DOUB N N 5 7BU C3B C4B SING N N 6 7BU C2B C1B SING N N 7 7BU F22B C1FB SING N N 8 7BU C4B CHC DOUB N N 9 7BU C4B NB2 SING N N 10 7BU CHC C1C SING N N 11 7BU F21B C1FB SING N N 12 7BU C1B NB2 DOUB N N 13 7BU C1B CHB SING N N 14 7BU C1FB CHB SING N N 15 7BU C1FB F23B SING N N 16 7BU NB2 ZN SING N N 17 7BU C1C C2C DOUB Y N 18 7BU C1C NC3 SING Y N 19 7BU CHB C4A DOUB N N 20 7BU C2C C3C SING Y N 21 7BU C4A C3A SING N N 22 7BU C4A NA1 SING N N 23 7BU NC3 ZN SING N N 24 7BU NC3 C4C SING Y N 25 7BU C3C C4C DOUB Y N 26 7BU C3A C2A DOUB N N 27 7BU ZN NA1 SING N N 28 7BU ZN ND4 SING N N 29 7BU NA1 C1A SING N N 30 7BU C4C CHD SING N N 31 7BU C2A C1A SING N N 32 7BU C1A CHA DOUB N N 33 7BU ND4 C1D SING N N 34 7BU ND4 C4D DOUB N N 35 7BU CHD C1D DOUB N N 36 7BU CHD C1FD SING N N 37 7BU F22A C1FA SING N N 38 7BU CHA C4D SING N N 39 7BU CHA C1FA SING N N 40 7BU C1D C2D SING N N 41 7BU C4D C3D SING N N 42 7BU F21D C1FD SING N N 43 7BU F23D C1FD SING N N 44 7BU C1FD F22D SING N N 45 7BU C1FA F23A SING N N 46 7BU C1FA F21A SING N N 47 7BU C2D C3D DOUB N N 48 7BU C2A H2A1 SING N N 49 7BU C2B H2B1 SING N N 50 7BU C2C H2C1 SING N N 51 7BU C2D H2D1 SING N N 52 7BU C3A H3A1 SING N N 53 7BU C3B H3B1 SING N N 54 7BU C3C H3C1 SING N N 55 7BU C3D H3D1 SING N N 56 # # 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 7BU SMILES ACDLabs 12.01 "N51C6=C(C8=N2C(=C(C(F)(F)F)c4ccc3C(C(F)(F)F)=C7N([Zn]12n34)=C(C(=C5C=C6)C(F)(F)F)C=C7)C=C8)C(F)(F)F" 7BU InChI InChI 1.03 "InChI=1S/C24H8F12N4.Zn/c25-21(26,27)17-9-1-2-10(37-9)18(22(28,29)30)12-5-6-14(39-12)20(24(34,35)36)16-8-7-15(40-16)19(23(31,32)33)13-4-3-11(17)38-13;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" 7BU InChIKey InChI 1.03 HVSFTYLFHSNRAZ-HQJDZOCDSA-N 7BU SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F" 7BU SMILES CACTVS 3.385 "FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F" 7BU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F" 7BU SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id 7BU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BU "Create component" 2016-09-29 RCSB 7BU "Initial release" 2017-08-09 RCSB 7BU "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7BU _pdbx_chem_comp_synonyms.name "[5,10,15,20-Tetrakis(trifluoromethyl)porphinato]zinc(II)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##