data_WVP # _chem_comp.id WVP _chem_comp.name "5,15-Bisethynyl-10,20-diphenylporphyrin containing FE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H20 Fe N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-12-01 _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 564.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WVP _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 5XKB _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 WVP CAF C1 C 0 1 N N N 36.673 -43.511 -2.573 ? ? ? CAF WVP 1 WVP CAG C2 C 0 1 N N N 37.593 -43.116 -1.691 ? ? ? CAG WVP 2 WVP CAH C3 C 0 1 N N N 38.026 -41.877 -1.991 ? ? ? CAH WVP 3 WVP NAI N1 N 0 1 N N N 37.305 -41.575 -3.081 ? ? ? NAI WVP 4 WVP CAE C4 C 0 1 N N N 36.464 -42.543 -3.477 ? ? ? CAE WVP 5 WVP CAD C5 C 0 1 N N N 35.638 -42.516 -4.573 ? ? ? CAD WVP 6 WVP CBB C6 C 0 1 N N N 34.918 -43.768 -4.802 ? ? ? CBB WVP 7 WVP CBD C7 C 0 1 N N N 34.475 -44.535 -4.940 ? ? ? CBD WVP 8 WVP CAW C8 C 0 1 N N N 35.405 -41.576 -5.547 ? ? ? CAW WVP 9 WVP NAX N2 N 0 1 N N N 35.915 -40.347 -5.612 ? ? ? NAX WVP 10 WVP CAV C9 C 0 1 N N N 34.658 -41.648 -6.656 ? ? ? CAV WVP 11 WVP CAU C10 C 0 1 N N N 34.720 -40.502 -7.327 ? ? ? CAU WVP 12 WVP CAT C11 C 0 1 N N N 35.531 -39.641 -6.686 ? ? ? CAT WVP 13 WVP CAC C12 C 0 1 N N N 35.882 -38.328 -6.973 ? ? ? CAC WVP 14 WVP CAZ C13 C 0 1 Y N N 35.208 -37.750 -8.080 ? ? ? CAZ WVP 15 WVP CBE C14 C 0 1 Y N N 35.922 -37.326 -9.207 ? ? ? CBE WVP 16 WVP CBF C15 C 0 1 Y N N 35.268 -36.752 -10.304 ? ? ? CBF WVP 17 WVP CBG C16 C 0 1 Y N N 33.881 -36.600 -10.291 ? ? ? CBG WVP 18 WVP CBH C17 C 0 1 Y N N 33.155 -37.028 -9.175 ? ? ? CBH WVP 19 WVP CBI C18 C 0 1 Y N N 33.814 -37.586 -8.077 ? ? ? CBI WVP 20 WVP CAR C19 C 0 1 N N N 36.745 -37.483 -6.296 ? ? ? CAR WVP 21 WVP NAS N3 N 0 1 N N N 37.533 -37.823 -5.265 ? ? ? NAS WVP 22 WVP CAQ C20 C 0 1 N N N 37.013 -36.174 -6.458 ? ? ? CAQ WVP 23 WVP CAP C21 C 0 1 N N N 37.927 -35.776 -5.565 ? ? ? CAP WVP 24 WVP CAO C22 C 0 1 N N N 38.281 -36.810 -4.786 ? ? ? CAO WVP 25 WVP CAB C23 C 0 1 N N N 39.192 -36.870 -3.751 ? ? ? CAB WVP 26 WVP CBA C24 C 0 1 N N N 40.106 -35.671 -3.665 ? ? ? CBA WVP 27 WVP CBC C25 C 0 1 N N N 40.700 -34.903 -3.610 ? ? ? CBC WVP 28 WVP CAM C26 C 0 1 Y N N 39.408 -37.805 -2.767 ? ? ? CAM WVP 29 WVP NAN N4 N 0 1 Y N N 38.935 -39.058 -2.744 ? ? ? NAN WVP 30 WVP CAL C27 C 0 1 Y N N 40.121 -37.728 -1.634 ? ? ? CAL WVP 31 WVP CAK C28 C 0 1 Y N N 40.053 -38.881 -0.976 ? ? ? CAK WVP 32 WVP CAJ C29 C 0 1 Y N N 39.304 -39.756 -1.664 ? ? ? CAJ WVP 33 WVP CAA C30 C 0 1 N N N 38.964 -41.060 -1.384 ? ? ? CAA WVP 34 WVP CAY C31 C 0 1 Y N N 39.642 -41.579 -0.259 ? ? ? CAY WVP 35 WVP CBJ C32 C 0 1 Y N N 38.936 -41.793 0.921 ? ? ? CBJ WVP 36 WVP CBK C33 C 0 1 Y N N 39.562 -42.289 2.063 ? ? ? CBK WVP 37 WVP CBL C34 C 0 1 Y N N 40.921 -42.559 2.040 ? ? ? CBL WVP 38 WVP CBM C35 C 0 1 Y N N 41.644 -42.336 0.866 ? ? ? CBM WVP 39 WVP CBN C36 C 0 1 Y N N 41.010 -41.848 -0.277 ? ? ? CBN WVP 40 WVP FE FE1 FE 0 0 N N N 37.365 -39.642 -4.099 ? ? ? FE WVP 41 WVP H1 H1 H 0 1 N N N 36.172 -44.467 -2.561 ? ? ? H1 WVP 42 WVP H2 H2 H 0 1 N N N 37.941 -43.706 -0.856 ? ? ? H2 WVP 43 WVP H3 H3 H 0 1 N N N 33.951 -45.442 -5.103 ? ? ? H3 WVP 44 WVP H4 H4 H 0 1 N N N 34.087 -42.513 -6.961 ? ? ? H4 WVP 45 WVP H5 H5 H 0 1 N N N 34.197 -40.293 -8.249 ? ? ? H5 WVP 46 WVP H6 H6 H 0 1 N N N 36.995 -37.444 -9.231 ? ? ? H6 WVP 47 WVP H7 H7 H 0 1 N N N 35.838 -36.426 -11.162 ? ? ? H7 WVP 48 WVP H8 H8 H 0 1 N N N 33.373 -36.156 -11.135 ? ? ? H8 WVP 49 WVP H9 H9 H 0 1 N N N 32.080 -36.927 -9.162 ? ? ? H9 WVP 50 WVP H10 H10 H 0 1 N N N 33.243 -37.895 -7.214 ? ? ? H10 WVP 51 WVP H11 H11 H 0 1 N N N 36.557 -35.537 -7.201 ? ? ? H11 WVP 52 WVP H12 H12 H 0 1 N N N 38.321 -34.774 -5.484 ? ? ? H12 WVP 53 WVP H13 H13 H 0 1 N N N 41.347 -34.066 -3.550 ? ? ? H13 WVP 54 WVP H14 H14 H 0 1 N N N 40.669 -36.858 -1.305 ? ? ? H14 WVP 55 WVP H15 H15 H 0 1 N N N 40.530 -39.083 -0.028 ? ? ? H15 WVP 56 WVP H16 H16 H 0 1 N N N 37.880 -41.570 0.952 ? ? ? H16 WVP 57 WVP H17 H17 H 0 1 N N N 38.990 -42.462 2.963 ? ? ? H17 WVP 58 WVP H18 H18 H 0 1 N N N 41.416 -42.938 2.922 ? ? ? H18 WVP 59 WVP H19 H19 H 0 1 N N N 42.704 -42.543 0.843 ? ? ? H19 WVP 60 WVP H20 H20 H 0 1 N N N 41.580 -41.678 -1.178 ? ? ? H20 WVP 61 # # 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 WVP CBF CBG DOUB Y N 1 WVP CBF CBE SING Y N 2 WVP CBG CBH SING Y N 3 WVP CBE CAZ DOUB Y N 4 WVP CBH CBI DOUB Y N 5 WVP CAZ CBI SING Y N 6 WVP CAZ CAC SING N N 7 WVP CAU CAT SING N N 8 WVP CAU CAV DOUB N N 9 WVP CAC CAT DOUB N N 10 WVP CAC CAR SING N N 11 WVP CAT NAX SING N N 12 WVP CAV CAW SING N N 13 WVP CAQ CAR SING N N 14 WVP CAQ CAP DOUB N N 15 WVP CAR NAS DOUB N N 16 WVP NAX CAW SING N N 17 WVP NAX FE SING N N 18 WVP CAP CAO SING N N 19 WVP CAW CAD DOUB N N 20 WVP NAS CAO SING N N 21 WVP NAS FE SING N N 22 WVP CBD CBB TRIP N N 23 WVP CBB CAD SING N N 24 WVP CAO CAB DOUB N N 25 WVP CAD CAE SING N N 26 WVP FE NAI SING N N 27 WVP FE NAN SING N N 28 WVP CAB CBA SING N N 29 WVP CAB CAM SING N N 30 WVP CBA CBC TRIP N N 31 WVP CAE NAI DOUB N N 32 WVP CAE CAF SING N N 33 WVP NAI CAH SING N N 34 WVP CAM NAN SING Y N 35 WVP CAM CAL DOUB Y N 36 WVP NAN CAJ SING Y N 37 WVP CAF CAG DOUB N N 38 WVP CAH CAG SING N N 39 WVP CAH CAA DOUB N N 40 WVP CAJ CAA SING N N 41 WVP CAJ CAK DOUB Y N 42 WVP CAL CAK SING Y N 43 WVP CAA CAY SING N N 44 WVP CBN CAY DOUB Y N 45 WVP CBN CBM SING Y N 46 WVP CAY CBJ SING Y N 47 WVP CBM CBL DOUB Y N 48 WVP CBJ CBK DOUB Y N 49 WVP CBL CBK SING Y N 50 WVP CAF H1 SING N N 51 WVP CAG H2 SING N N 52 WVP CBD H3 SING N N 53 WVP CAV H4 SING N N 54 WVP CAU H5 SING N N 55 WVP CBE H6 SING N N 56 WVP CBF H7 SING N N 57 WVP CBG H8 SING N N 58 WVP CBH H9 SING N N 59 WVP CBI H10 SING N N 60 WVP CAQ H11 SING N N 61 WVP CAP H12 SING N N 62 WVP CBC H13 SING N N 63 WVP CAL H14 SING N N 64 WVP CAK H15 SING N N 65 WVP CBJ H16 SING N N 66 WVP CBK H17 SING N N 67 WVP CBL H18 SING N N 68 WVP CBM H19 SING N N 69 WVP CBN H20 SING N N 70 # # 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 WVP InChI InChI 1.03 "InChI=1S/C36H20N4.Fe/c1-3-25-27-15-19-31(37-27)35(23-11-7-5-8-12-23)33-21-17-29(39-33)26(4-2)30-18-22-34(40-30)36(24-13-9-6-10-14-24)32-20-16-28(25)38-32;/h1-2,5-22H;/q-2;+2/b27-25-,28-25-,29-26-,30-26-,35-31-,35-33-,36-32-,36-34-;" WVP InChIKey InChI 1.03 SKBPAIUSAREWAJ-JGERCFRHSA-N WVP SMILES_CANONICAL CACTVS 3.385 "C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5" WVP SMILES CACTVS 3.385 "C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5" WVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c1ccccc1" WVP SMILES "OpenEye OEToolkits" 2.0.6 "C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)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 WVP "Create component" 2017-05-19 PDBJ WVP "Initial release" 2017-12-06 RCSB ##