data_7OH
# 
_chem_comp.id                                    7OH 
_chem_comp.name                                  "Fe-Tetra(4-pyridyl)porphyrin" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H24 Fe N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-08 
_chem_comp.pdbx_modified_date                    2022-08-12 
_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                        672.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7OH 
_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        7VM1 
_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 
7OH CAZ C1  C  0 1 Y N N 13.771 12.863 11.793 ? ? ? CAZ 7OH 1  
7OH CBA C2  C  0 1 Y N N 14.508 13.880 12.427 ? ? ? CBA 7OH 2  
7OH NBB N1  N  0 1 Y N N 15.484 13.641 13.326 ? ? ? NBB 7OH 3  
7OH CBC C3  C  0 1 Y N N 15.748 12.368 13.623 ? ? ? CBC 7OH 4  
7OH CBD C4  C  0 1 Y N N 14.996 11.322 13.044 ? ? ? CBD 7OH 5  
7OH CAY C5  C  0 1 Y N N 13.999 11.527 12.097 ? ? ? CAY 7OH 6  
7OH CAA C6  C  0 1 N N N 13.277 10.453 11.501 ? ? ? CAA 7OH 7  
7OH CAJ C7  C  0 1 N N N 13.994 9.622  10.712 ? ? ? CAJ 7OH 8  
7OH CAK C8  C  0 1 N N N 15.278 9.789  10.353 ? ? ? CAK 7OH 9  
7OH CAL C9  C  0 1 N N N 15.634 8.794  9.560  ? ? ? CAL 7OH 10 
7OH CAM C10 C  0 1 N N N 14.583 7.998  9.341  ? ? ? CAM 7OH 11 
7OH NAN N2  N  0 1 N N N 13.558 8.508  10.054 ? ? ? NAN 7OH 12 
7OH CAH C11 C  0 1 N N N 11.944 10.371 11.762 ? ? ? CAH 7OH 13 
7OH NAI N3  N  0 1 N N N 11.094 9.448  11.253 ? ? ? NAI 7OH 14 
7OH CAG C12 C  0 1 N N N 11.203 11.193 12.516 ? ? ? CAG 7OH 15 
7OH CAF C13 C  0 1 N N N 9.955  10.801 12.483 ? ? ? CAF 7OH 16 
7OH CAE C14 C  0 1 N N N 9.846  9.696  11.726 ? ? ? CAE 7OH 17 
7OH CAD C15 C  0 1 N N N 8.734  8.965  11.427 ? ? ? CAD 7OH 18 
7OH CBQ C16 C  0 1 Y N N 7.533  9.329  12.070 ? ? ? CBQ 7OH 19 
7OH CBR C17 C  0 1 Y N N 7.425  9.222  13.459 ? ? ? CBR 7OH 20 
7OH CBS C18 C  0 1 Y N N 6.211  9.571  14.100 ? ? ? CBS 7OH 21 
7OH NBT N4  N  0 1 Y N N 5.146  9.971  13.401 ? ? ? NBT 7OH 22 
7OH CBU C19 C  0 1 Y N N 5.221  10.068 12.069 ? ? ? CBU 7OH 23 
7OH CBV C20 C  0 1 Y N N 6.398  9.744  11.392 ? ? ? CBV 7OH 24 
7OH CAW C21 C  0 1 Y N N 8.658  7.872  10.633 ? ? ? CAW 7OH 25 
7OH NAX N5  N  0 1 Y N N 9.661  7.290  9.952  ? ? ? NAX 7OH 26 
7OH CAV C22 C  0 1 Y N N 7.568  7.147  10.352 ? ? ? CAV 7OH 27 
7OH CAU C23 C  0 1 Y N N 7.876  6.161  9.519  ? ? ? CAU 7OH 28 
7OH CAT C24 C  0 1 Y N N 9.183  6.235  9.242  ? ? ? CAT 7OH 29 
7OH CAC C25 C  0 1 N N N 9.929  5.398  8.465  ? ? ? CAC 7OH 30 
7OH CBK C26 C  0 1 Y N N 9.232  4.449  7.635  ? ? ? CBK 7OH 31 
7OH CBL C27 C  0 1 Y N N 9.500  3.090  7.598  ? ? ? CBL 7OH 32 
7OH CBM C28 C  0 1 Y N N 8.827  2.240  6.727  ? ? ? CBM 7OH 33 
7OH NBN N6  N  0 1 Y N N 7.868  2.728  5.897  ? ? ? NBN 7OH 34 
7OH CBO C29 C  0 1 Y N N 7.587  4.024  5.903  ? ? ? CBO 7OH 35 
7OH CBP C30 C  0 1 Y N N 8.270  4.894  6.751  ? ? ? CBP 7OH 36 
7OH CAR C31 C  0 1 N N N 11.267 5.492  8.265  ? ? ? CAR 7OH 37 
7OH NAS N7  N  0 1 N N N 12.113 6.389  8.803  ? ? ? NAS 7OH 38 
7OH CAQ C32 C  0 1 N N N 12.013 4.706  7.509  ? ? ? CAQ 7OH 39 
7OH CAP C33 C  0 1 N N N 13.258 5.105  7.532  ? ? ? CAP 7OH 40 
7OH CAO C34 C  0 1 N N N 13.368 6.164  8.312  ? ? ? CAO 7OH 41 
7OH CAB C35 C  0 1 N N N 14.517 6.873  8.578  ? ? ? CAB 7OH 42 
7OH CBE C36 C  0 1 Y N N 15.731 6.500  7.938  ? ? ? CBE 7OH 43 
7OH CBF C37 C  0 1 Y N N 15.839 6.496  6.553  ? ? ? CBF 7OH 44 
7OH CBG C38 C  0 1 Y N N 17.021 6.156  5.888  ? ? ? CBG 7OH 45 
7OH NBH N8  N  0 1 Y N N 18.108 5.826  6.577  ? ? ? NBH 7OH 46 
7OH CBI C39 C  0 1 Y N N 18.040 5.824  7.937  ? ? ? CBI 7OH 47 
7OH CBJ C40 C  0 1 Y N N 16.866 6.167  8.633  ? ? ? CBJ 7OH 48 
7OH FE  FE1 FE 0 0 N N N 11.624 7.837  10.028 ? ? ? FE  7OH 49 
7OH H1  H1  H  0 1 N N N 13.020 13.124 11.062 ? ? ? H1  7OH 50 
7OH H2  H2  H  0 1 N N N 14.280 14.906 12.181 ? ? ? H2  7OH 51 
7OH H3  H3  H  0 1 N N N 16.545 12.134 14.313 ? ? ? H3  7OH 52 
7OH H4  H4  H  0 1 N N N 15.207 10.309 13.353 ? ? ? H4  7OH 53 
7OH H5  H5  H  0 1 N N N 15.915 10.604 10.662 ? ? ? H5  7OH 54 
7OH H6  H6  H  0 1 N N N 16.623 8.647  9.151  ? ? ? H6  7OH 55 
7OH H7  H7  H  0 1 N N N 11.576 12.045 13.065 ? ? ? H7  7OH 56 
7OH H8  H8  H  0 1 N N N 9.136  11.292 12.988 ? ? ? H8  7OH 57 
7OH H9  H9  H  0 1 N N N 8.265  8.874  14.042 ? ? ? H9  7OH 58 
7OH H10 H10 H  0 1 N N N 6.145  9.512  15.176 ? ? ? H10 7OH 59 
7OH H11 H11 H  0 1 N N N 4.359  10.401 11.510 ? ? ? H11 7OH 60 
7OH H12 H12 H  0 1 N N N 6.425  9.819  10.315 ? ? ? H12 7OH 61 
7OH H13 H13 H  0 1 N N N 6.581  7.337  10.746 ? ? ? H13 7OH 62 
7OH H14 H14 H  0 1 N N N 7.189  5.424  9.131  ? ? ? H14 7OH 63 
7OH H15 H15 H  0 1 N N N 10.249 2.682  8.261  ? ? ? H15 7OH 64 
7OH H16 H16 H  0 1 N N N 9.068  1.187  6.710  ? ? ? H16 7OH 65 
7OH H17 H17 H  0 1 N N N 6.822  4.409  5.245  ? ? ? H17 7OH 66 
7OH H18 H18 H  0 1 N N N 8.039  5.949  6.715  ? ? ? H18 7OH 67 
7OH H19 H19 H  0 1 N N N 11.647 3.856  6.952  ? ? ? H19 7OH 68 
7OH H20 H20 H  0 1 N N N 14.071 4.640  6.995  ? ? ? H20 7OH 69 
7OH H21 H21 H  0 1 N N N 14.974 6.767  5.966  ? ? ? H21 7OH 70 
7OH H22 H22 H  0 1 N N N 17.051 6.162  4.808  ? ? ? H22 7OH 71 
7OH H23 H23 H  0 1 N N N 18.919 5.549  8.502  ? ? ? H23 7OH 72 
7OH H24 H24 H  0 1 N N N 16.859 6.168  9.713  ? ? ? H24 7OH 73 
# 
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 
7OH CBG CBF DOUB Y N 1  
7OH CBG NBH SING Y N 2  
7OH NBN CBO DOUB Y N 3  
7OH NBN CBM SING Y N 4  
7OH CBO CBP SING Y N 5  
7OH CBF CBE SING Y N 6  
7OH NBH CBI DOUB Y N 7  
7OH CBM CBL DOUB Y N 8  
7OH CBP CBK DOUB Y N 9  
7OH CAQ CAP DOUB N N 10 
7OH CAQ CAR SING N N 11 
7OH CAP CAO SING N N 12 
7OH CBL CBK SING Y N 13 
7OH CBK CAC SING N N 14 
7OH CBI CBJ SING Y N 15 
7OH CBE CAB SING N N 16 
7OH CBE CBJ DOUB Y N 17 
7OH CAR CAC DOUB N N 18 
7OH CAR NAS SING N N 19 
7OH CAO CAB SING N N 20 
7OH CAO NAS DOUB N N 21 
7OH CAC CAT SING N N 22 
7OH CAB CAM DOUB N N 23 
7OH NAS FE  SING N N 24 
7OH CAT CAU DOUB Y N 25 
7OH CAT NAX SING Y N 26 
7OH CAM CAL SING N N 27 
7OH CAM NAN SING N N 28 
7OH CAU CAV SING Y N 29 
7OH CAL CAK DOUB N N 30 
7OH NAX FE  SING N N 31 
7OH NAX CAW SING Y N 32 
7OH FE  NAN SING N N 33 
7OH FE  NAI SING N N 34 
7OH NAN CAJ SING N N 35 
7OH CAV CAW DOUB Y N 36 
7OH CAK CAJ SING N N 37 
7OH CAW CAD SING N N 38 
7OH CAJ CAA DOUB N N 39 
7OH NAI CAE SING N N 40 
7OH NAI CAH DOUB N N 41 
7OH CBV CBU DOUB Y N 42 
7OH CBV CBQ SING Y N 43 
7OH CAD CAE DOUB N N 44 
7OH CAD CBQ SING N N 45 
7OH CAA CAH SING N N 46 
7OH CAA CAY SING N N 47 
7OH CAE CAF SING N N 48 
7OH CAH CAG SING N N 49 
7OH CAZ CAY DOUB Y N 50 
7OH CAZ CBA SING Y N 51 
7OH CBU NBT SING Y N 52 
7OH CBQ CBR DOUB Y N 53 
7OH CAY CBD SING Y N 54 
7OH CBA NBB DOUB Y N 55 
7OH CAF CAG DOUB N N 56 
7OH CBD CBC DOUB Y N 57 
7OH NBB CBC SING Y N 58 
7OH NBT CBS DOUB Y N 59 
7OH CBR CBS SING Y N 60 
7OH CAZ H1  SING N N 61 
7OH CBA H2  SING N N 62 
7OH CBC H3  SING N N 63 
7OH CBD H4  SING N N 64 
7OH CAK H5  SING N N 65 
7OH CAL H6  SING N N 66 
7OH CAG H7  SING N N 67 
7OH CAF H8  SING N N 68 
7OH CBR H9  SING N N 69 
7OH CBS H10 SING N N 70 
7OH CBU H11 SING N N 71 
7OH CBV H12 SING N N 72 
7OH CAV H13 SING N N 73 
7OH CAU H14 SING N N 74 
7OH CBL H15 SING N N 75 
7OH CBM H16 SING N N 76 
7OH CBO H17 SING N N 77 
7OH CBP H18 SING N N 78 
7OH CAQ H19 SING N N 79 
7OH CAP H20 SING N N 80 
7OH CBF H21 SING N N 81 
7OH CBG H22 SING N N 82 
7OH CBI H23 SING N N 83 
7OH CBJ H24 SING N N 84 
# 
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 
7OH InChI            InChI                1.03  "InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-2;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;" 
7OH InChIKey         InChI                1.03  DUVWLFDRXHMGJM-GFPSKMGBSA-N                                                                                                                                                                                                                                        
7OH SMILES_CANONICAL CACTVS               3.385 "[Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5"                                                                                                                                                              
7OH SMILES           CACTVS               3.385 "[Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5"                                                                                                                                                              
7OH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2n3c1C(=C4C=CC5=[N]4[Fe]36N7C(=C5c8ccncc8)C=CC7=C(C9=[N]6C(=C2c1ccncc1)C=C9)c1ccncc1)c1ccncc1"                                                                                                                                                                
7OH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2n3c1C(=C4C=CC5=[N]4[Fe]36N7C(=C5c8ccncc8)C=CC7=C(C9=[N]6C(=C2c1ccncc1)C=C9)c1ccncc1)c1ccncc1"                                                                                                                                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7OH "Create component" 2021-10-08 PDBJ 
7OH "Initial release"  2022-08-17 RCSB 
# 
