data_VER
# 
_chem_comp.id                                    VER 
_chem_comp.name                                  IRON-OCTAETHYLPORPHYRIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H27 Fe N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         VERDOHEME 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-07-28 
_chem_comp.pdbx_modified_date                    2023-09-23 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        547.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VER 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1TWN 
_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 
VER FE   FE   FE 0 0 N N N 25.570 22.450 -34.466 ? ? ? FE   VER 1  
VER NA   NA   N  0 1 N N N 26.251 20.777 -35.314 ? ? ? NA   VER 2  
VER NB   NB   N  0 1 Y N N 27.292 22.607 -33.466 ? ? ? NB   VER 3  
VER NC   NC   N  0 1 N N N 24.775 23.804 -33.213 ? ? ? NC   VER 4  
VER ND   ND   N  0 1 N N S 23.728 21.942 -35.054 ? ? ? ND   VER 5  
VER C1A  C1A  C  0 1 N N N 25.571 19.907 -36.169 ? ? ? C1A  VER 6  
VER CHA  CHA  C  0 1 N N N 24.215 19.936 -36.421 ? ? ? CHA  VER 7  
VER C4D  C4D  C  0 1 N N N 23.345 20.886 -35.888 ? ? ? C4D  VER 8  
VER C1B  C1B  C  0 1 Y N N 28.425 21.793 -33.568 ? ? ? C1B  VER 9  
VER CHB  CHB  C  0 1 N N N 28.535 20.668 -34.381 ? ? ? CHB  VER 10 
VER C4A  C4A  C  0 1 N N N 27.515 20.194 -35.199 ? ? ? C4A  VER 11 
VER C1C  C1C  C  0 1 N N N 25.438 24.623 -32.295 ? ? ? C1C  VER 12 
VER O    O    O  1 1 N N N 26.774 24.509 -31.956 ? ? ? O    VER 13 
VER C4B  C4B  C  0 1 Y N N 27.643 23.554 -32.491 ? ? ? C4B  VER 14 
VER C1D  C1D  C  0 1 N N N 22.521 22.571 -34.731 ? ? ? C1D  VER 15 
VER CHD  CHD  C  0 1 N N N 22.382 23.603 -33.798 ? ? ? CHD  VER 16 
VER C4C  C4C  C  0 1 N N N 23.431 24.173 -33.077 ? ? ? C4C  VER 17 
VER C3A  C3A  C  0 1 N N N 27.606 19.004 -36.039 ? ? ? C3A  VER 18 
VER CMA  CMA  C  0 1 N N N 28.789 18.071 -36.273 ? ? ? CMA  VER 19 
VER C2B  C2B  C  0 1 Y N N 29.483 22.257 -32.684 ? ? ? C2B  VER 20 
VER CMB  CMB  C  0 1 N N N 30.899 21.689 -32.552 ? ? ? CMB  VER 21 
VER C3B  C3B  C  0 1 Y N N 29.011 23.337 -32.014 ? ? ? C3B  VER 22 
VER CAB  CAB  C  0 1 N N N 29.721 24.053 -31.054 ? ? ? CAB  VER 23 
VER CBB  CBB  C  0 1 N N N 30.153 25.419 -31.274 ? ? ? CBB  VER 24 
VER C2C  C2C  C  0 1 N N N 24.519 25.532 -31.632 ? ? ? C2C  VER 25 
VER CMC  CMC  C  0 1 N N N 24.876 26.661 -30.671 ? ? ? CMC  VER 26 
VER C3C  C3C  C  0 1 N N N 23.270 25.234 -32.077 ? ? ? C3C  VER 27 
VER CAC  CAC  C  0 1 N N N 22.074 25.812 -31.641 ? ? ? CAC  VER 28 
VER CBC  CBC  C  0 1 N N N 21.644 25.843 -30.248 ? ? ? CBC  VER 29 
VER C2D  C2D  C  0 1 N N N 21.400 21.929 -35.402 ? ? ? C2D  VER 30 
VER CMD  CMD  C  0 1 N N N 19.933 22.335 -35.346 ? ? ? CMD  VER 31 
VER C3D  C3D  C  0 1 N N N 21.900 20.886 -36.107 ? ? ? C3D  VER 32 
VER CAD  CAD  C  0 1 N N N 21.059 19.929 -36.961 ? ? ? CAD  VER 33 
VER CBD  CBD  C  0 1 N N N 21.433 19.931 -38.434 ? ? ? CBD  VER 34 
VER CGD  CGD  C  0 1 N N N 20.514 19.068 -39.272 ? ? ? CGD  VER 35 
VER O1D  O1D  O  0 1 N N N 19.346 19.466 -39.478 ? ? ? O1D  VER 36 
VER O2D  O2D  O  0 1 N N N 20.959 17.989 -39.720 ? ? ? O2D  VER 37 
VER C1   C1   C  0 1 N N N ?      ?      ?       ? ? ? C1   VER 38 
VER HHA  HHA  H  0 1 N N N 23.803 19.177 -37.070 ? ? ? HHA  VER 39 
VER HHB  HHB  H  0 1 N N N 29.471 20.130 -34.376 ? ? ? HHB  VER 40 
VER HHD  HHD  H  0 1 N N N 21.388 23.987 -33.623 ? ? ? HHD  VER 41 
VER HMA  HMA  H  0 1 N N N 29.681 17.470 -36.371 ? ? ? HMA  VER 42 
VER HMB1 HMB1 H  0 0 N N N 31.563 22.186 -33.274 ? ? ? HMB1 VER 43 
VER HMB2 HMB2 H  0 0 N N N 31.271 21.864 -31.532 ? ? ? HMB2 VER 44 
VER HMB3 HMB3 H  0 0 N N N 30.881 20.608 -32.755 ? ? ? HMB3 VER 45 
VER HAB  HAB  H  0 1 N N N 29.958 23.575 -30.115 ? ? ? HAB  VER 46 
VER HBB1 HBB1 H  0 0 N N N 30.702 25.942 -30.505 ? ? ? HBB1 VER 47 
VER HBB2 HBB2 H  0 0 N N N 29.926 25.914 -32.207 ? ? ? HBB2 VER 48 
VER HMC1 HMC1 H  0 0 N N N 23.957 27.166 -30.340 ? ? ? HMC1 VER 49 
VER HMC2 HMC2 H  0 0 N N N 25.401 26.247 -29.798 ? ? ? HMC2 VER 50 
VER HMC3 HMC3 H  0 0 N N N 25.528 27.385 -31.182 ? ? ? HMC3 VER 51 
VER HAC  HAC  H  0 1 N N N 21.429 26.263 -32.381 ? ? ? HAC  VER 52 
VER HBC1 HBC1 H  0 0 N N N 20.706 26.307 -29.983 ? ? ? HBC1 VER 53 
VER HBC2 HBC2 H  0 0 N N N 22.264 25.402 -29.482 ? ? ? HBC2 VER 54 
VER HMD1 HMD1 H  0 0 N N N 19.338 21.646 -35.963 ? ? ? HMD1 VER 55 
VER HMD2 HMD2 H  0 0 N N N 19.580 22.292 -34.305 ? ? ? HMD2 VER 56 
VER HMD3 HMD3 H  0 0 N N N 19.821 23.360 -35.729 ? ? ? HMD3 VER 57 
VER HAD1 HAD1 H  0 0 N N N 21.191 18.909 -36.571 ? ? ? HAD1 VER 58 
VER HAD2 HAD2 H  0 0 N N N 20.002 20.222 -36.871 ? ? ? HAD2 VER 59 
VER HBD1 HBD1 H  0 0 N N N 21.383 20.964 -38.808 ? ? ? HBD1 VER 60 
VER HBD2 HBD2 H  0 0 N N N 22.461 19.553 -38.536 ? ? ? HBD2 VER 61 
VER H1D  H1D  H  0 1 N N N 18.883 18.830 -40.010 ? ? ? H1D  VER 62 
VER H11  H11  H  0 1 N N N 0.069  -0.909 -0.641  ? ? ? H11  VER 63 
VER H12  H12  H  0 1 N N N 0.289  0.020  1.076   ? ? ? H12  VER 64 
VER H13  H13  H  0 1 N N N -0.964 0.444  0.339   ? ? ? H13  VER 65 
# 
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 
VER FE  NA   SING N N 1  
VER FE  NB   SING N N 2  
VER FE  NC   SING N N 3  
VER FE  ND   SING N N 4  
VER NA  C1A  DOUB N N 5  
VER NA  C4A  SING N N 6  
VER NB  C1B  SING Y N 7  
VER NB  C4B  SING Y N 8  
VER NC  C1C  SING N N 9  
VER NC  C4C  DOUB N N 10 
VER ND  C4D  SING N N 11 
VER ND  C1D  SING N N 12 
VER C1A CHA  SING N N 13 
VER C1A CMA  SING N N 14 
VER CHA C4D  DOUB N N 15 
VER CHA HHA  SING N N 16 
VER C4D C3D  SING N N 17 
VER C1B CHB  SING N N 18 
VER C1B C2B  DOUB Y N 19 
VER CHB C4A  DOUB N N 20 
VER CHB HHB  SING N N 21 
VER C4A C3A  SING N N 22 
VER C1C O    DOUB N N 23 
VER C1C C2C  SING N N 24 
VER O   C4B  SING N N 25 
VER C4B C3B  DOUB Y N 26 
VER C1D CHD  DOUB N N 27 
VER C1D C2D  SING N N 28 
VER CHD C4C  SING N N 29 
VER CHD HHD  SING N N 30 
VER C4C C3C  SING N N 31 
VER C3A CMA  DOUB N N 32 
VER C3A C1   SING N N 33 
VER CMA HMA  SING N N 34 
VER C2B CMB  SING N N 35 
VER C2B C3B  SING Y N 36 
VER CMB HMB1 SING N N 37 
VER CMB HMB2 SING N N 38 
VER CMB HMB3 SING N N 39 
VER C3B CAB  SING N N 40 
VER CAB CBB  DOUB N N 41 
VER CAB HAB  SING N N 42 
VER CBB HBB1 SING N N 43 
VER CBB HBB2 SING N N 44 
VER C2C CMC  SING N N 45 
VER C2C C3C  DOUB N N 46 
VER CMC HMC1 SING N N 47 
VER CMC HMC2 SING N N 48 
VER CMC HMC3 SING N N 49 
VER C3C CAC  SING N N 50 
VER CAC CBC  DOUB N N 51 
VER CAC HAC  SING N N 52 
VER CBC HBC1 SING N N 53 
VER CBC HBC2 SING N N 54 
VER C2D CMD  SING N N 55 
VER C2D C3D  DOUB N N 56 
VER CMD HMD1 SING N N 57 
VER CMD HMD2 SING N N 58 
VER CMD HMD3 SING N N 59 
VER C3D CAD  SING N N 60 
VER CAD CBD  SING N N 61 
VER CAD HAD1 SING N N 62 
VER CAD HAD2 SING N N 63 
VER CBD CGD  SING N N 64 
VER CBD HBD1 SING N N 65 
VER CBD HBD2 SING N N 66 
VER CGD O1D  SING N N 67 
VER CGD O2D  DOUB N N 68 
VER O1D H1D  SING N N 69 
VER C1  H11  SING N N 70 
VER C1  H12  SING N N 71 
VER C1  H13  SING N N 72 
# 
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 
VER InChI            InChI                1.06  "InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+2/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-;" 
VER InChIKey         InChI                1.06  TXPACERVXXBEPS-DWJCAOJKSA-M                                                                                                                                                                                                                                
VER SMILES_CANONICAL CACTVS               3.385 "CC1=CC2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C"                                                                                                                                                                    
VER SMILES           CACTVS               3.385 "CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C"                                                                                                                                                                     
VER SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C"                                                                                                                                                             
VER SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C"                                                                                                                                                             
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VER 
_pdbx_chem_comp_synonyms.name         VERDOHEME 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VER "Modify synonyms"   2020-06-11 PDBE 
VER "Modify descriptor" 2023-09-23 RCSB 
# 
