data_VEA # _chem_comp.id VEA _chem_comp.name "5-OXA-PROTOPORPHYRIN IX CONTAINING FE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H31 Fe N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 5 _chem_comp.pdbx_initial_date 2008-11-28 _chem_comp.pdbx_modified_date 2011-06-07 _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 619.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VEA _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 2ZVU _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 VEA O2D O2D O 0 1 N N N -15.813 16.619 -4.349 5.368 -3.414 2.784 O2D VEA 1 VEA CGD CGD C 0 1 N N N -16.736 16.520 -3.525 5.317 -3.558 1.586 CGD VEA 2 VEA O1D O1D O 0 1 N N N -16.532 16.593 -2.291 6.379 -4.040 0.922 O1D VEA 3 VEA CBD CBD C 0 1 N N N -18.131 16.265 -4.047 4.059 -3.201 0.837 CBD VEA 4 VEA CAD CAD C 0 1 N N N -18.830 17.466 -4.719 3.008 -2.685 1.822 CAD VEA 5 VEA C3D C3D C 0 1 Y N N -20.289 17.015 -4.875 1.750 -2.328 1.073 C3D VEA 6 VEA C2D C2D C 0 1 Y N N -21.368 18.004 -4.504 0.686 -3.197 0.814 C2D VEA 7 VEA C5D C5D C 0 1 N N N -21.542 18.188 -2.986 0.639 -4.657 1.184 C5D VEA 8 VEA C4D C4D C 0 1 Y N N -20.760 16.548 -6.229 1.460 -1.089 0.538 C4D VEA 9 VEA CHA CHA C 0 1 N N N -19.923 16.040 -7.151 2.097 0.064 0.063 CHA VEA 10 VEA N1 N1 N 0 1 Y N N -22.107 16.665 -6.315 0.103 -1.215 0.338 N1 VEA 11 VEA C1D C1D C 0 1 Y N N -22.526 17.388 -5.251 -0.331 -2.492 0.155 C1D VEA 12 VEA CHD CHD C 0 1 N N N -23.801 17.562 -4.859 -1.429 -2.716 -0.680 CHD VEA 13 VEA C4C C4C C 0 1 N N N -25.025 17.091 -5.537 -2.330 -1.940 -1.395 C4C VEA 14 VEA C3C C3C C 0 1 N N N -26.425 17.249 -5.089 -3.470 -2.133 -2.318 C3C VEA 15 VEA CAC CAC C 0 1 N N N -26.803 17.933 -3.832 -3.641 -3.204 -3.313 CAC VEA 16 VEA CBC CBC C 0 1 N N N -27.608 18.964 -3.865 -2.704 -4.138 -3.453 CBC VEA 17 VEA C2C C2C C 0 1 N N N -27.245 16.644 -6.046 -4.348 -1.087 -2.044 C2C VEA 18 VEA C5C C5C C 0 1 N N N -28.759 16.528 -6.055 -5.685 -0.838 -2.693 C5C VEA 19 VEA FE FE FE 2 0 N N R -23.224 15.956 -7.683 -1.075 0.132 -0.182 FE VEA 20 VEA N2 N2 N 1 1 N N N -21.574 15.528 -8.868 0.161 1.449 -0.459 N2 VEA 21 VEA C1A C1A C 0 1 N N N -20.288 15.598 -8.518 1.486 1.216 -0.476 C1A VEA 22 VEA N3 N3 N 1 1 N N N -24.963 16.430 -6.685 -2.448 -0.624 -1.137 N3 VEA 23 VEA C1C C1C C 0 1 N N N -26.234 16.139 -7.034 -3.742 -0.310 -1.044 C1C VEA 24 VEA O O O 1 1 N N N -26.609 15.519 -8.091 -4.176 0.350 0.045 O VEA 25 VEA C4B C4B C 0 1 N N N -25.857 15.291 -9.116 -3.540 0.897 0.941 C4B VEA 26 VEA C3B C3B C 0 1 N N N -26.421 14.867 -10.434 -3.947 1.651 2.128 C3B VEA 27 VEA CAB CAB C 0 1 N N N -27.838 14.646 -10.799 -5.212 1.505 2.871 CAB VEA 28 VEA CBB CBB C 0 1 N N N -28.780 14.900 -9.922 -6.117 0.617 2.475 CBB VEA 29 VEA C2B C2B C 0 1 N N N -25.374 14.672 -11.313 -2.896 2.542 2.423 C2B VEA 30 VEA C5B C5B C 0 1 N N N -25.407 14.231 -12.764 -2.861 3.542 3.550 C5B VEA 31 VEA N4 N4 N 0 1 N N N -24.510 15.345 -9.192 -2.204 1.093 0.950 N4 VEA 32 VEA C1B C1B C 0 1 N N N -24.196 14.992 -10.463 -1.894 2.321 1.484 C1B VEA 33 VEA CHB CHB C 0 1 N N N -22.795 14.928 -10.939 -0.935 3.147 0.883 CHB VEA 34 VEA C4A C4A C 0 1 N N N -21.555 15.112 -10.139 0.010 2.721 -0.071 C4A VEA 35 VEA C3A C3A C 0 1 N N N -20.180 14.903 -10.659 1.105 3.413 -0.746 C3A VEA 36 VEA C5A C5A C 0 1 N N N -19.810 14.447 -12.047 1.194 4.883 -1.067 C5A VEA 37 VEA C2A C2A C 0 1 N N N -19.338 15.213 -9.604 2.037 2.453 -1.027 C2A VEA 38 VEA CAA CAA C 0 1 N N N -17.819 15.190 -9.568 3.349 2.632 -1.747 CAA VEA 39 VEA CBA CBA C 0 1 N N N -17.265 13.919 -8.925 4.468 2.836 -0.724 CBA VEA 40 VEA CGA CGA C 0 1 N N N -15.745 13.876 -9.035 5.780 3.015 -1.444 CGA VEA 41 VEA O1A O1A O 0 1 N N N -15.051 14.692 -8.361 6.909 3.211 -0.745 O1A VEA 42 VEA O2A O2A O 0 1 N N N -15.222 13.016 -9.804 5.816 2.982 -2.652 O2A VEA 43 VEA HO1D HO1D H 0 0 N N N -15.605 16.728 -2.130 7.162 -4.259 1.446 HO1D VEA 44 VEA HBD HBD H 0 1 N N N -18.751 15.961 -3.191 4.280 -2.426 0.103 HBD VEA 45 VEA HBDA HBDA H 0 0 N N N -18.024 15.501 -4.831 3.676 -4.085 0.327 HBDA VEA 46 VEA HAD HAD H 0 1 N N N -18.377 17.696 -5.695 2.786 -3.460 2.556 HAD VEA 47 VEA HADA HADA H 0 0 N N N -18.738 18.389 -4.127 3.391 -1.801 2.332 HADA VEA 48 VEA H5D H5D H 0 1 N N N -21.584 17.203 -2.499 0.209 -4.766 2.179 H5D VEA 49 VEA H5DA H5DA H 0 0 N N N -20.691 18.759 -2.586 0.025 -5.195 0.462 H5DA VEA 50 VEA H5DB H5DB H 0 0 N N N -22.476 18.734 -2.788 1.649 -5.066 1.178 H5DB VEA 51 VEA HHA HHA H 0 1 N N N -18.885 15.945 -6.868 3.176 0.072 0.115 HHA VEA 52 VEA HHD HHD H 0 1 N N N -23.946 18.111 -3.940 -1.628 -3.770 -0.801 HHD VEA 53 VEA HAC HAC H 0 1 N N N -26.414 17.581 -2.888 -4.528 -3.232 -3.929 HAC VEA 54 VEA HBC HBC H 0 1 N N N -27.763 19.321 -2.858 -2.829 -4.923 -4.183 HBC VEA 55 VEA HBCA HBCA H 0 0 N N N -28.047 19.389 -4.756 -1.817 -4.110 -2.837 HBCA VEA 56 VEA H5C H5C H 0 1 N N N -29.131 16.500 -5.020 -5.880 -1.615 -3.433 H5C VEA 57 VEA H5CA H5CA H 0 0 N N N -29.190 17.396 -6.576 -6.467 -0.856 -1.934 H5CA VEA 58 VEA H5CB H5CB H 0 0 N N N -29.053 15.604 -6.575 -5.676 0.136 -3.182 H5CB VEA 59 VEA HAB HAB H 0 1 N N N -28.095 14.278 -11.781 -5.403 2.121 3.738 HAB VEA 60 VEA HBB HBB H 0 1 N N N -29.740 14.680 -10.366 -7.044 0.510 3.020 HBB VEA 61 VEA HBBA HBBA H 0 0 N N N -28.622 15.269 -8.919 -5.927 0.002 1.608 HBBA VEA 62 VEA H5B H5B H 0 1 N N N -25.415 15.116 -13.417 -3.273 4.491 3.206 H5B VEA 63 VEA H5BA H5BA H 0 0 N N N -24.517 13.623 -12.982 -3.454 3.170 4.385 H5BA VEA 64 VEA H5BB H5BB H 0 0 N N N -26.313 13.634 -12.945 -1.830 3.690 3.873 H5BB VEA 65 VEA HHB HHB H 0 1 N N N -22.658 14.724 -11.991 -0.922 4.188 1.171 HHB VEA 66 VEA H5A H5A H 0 1 N N N -19.720 15.321 -12.709 1.667 5.408 -0.237 H5A VEA 67 VEA H5AA H5AA H 0 0 N N N -18.849 13.912 -12.013 1.787 5.022 -1.970 H5AA VEA 68 VEA H5AB H5AB H 0 0 N N N -20.591 13.775 -12.432 0.192 5.282 -1.225 H5AB VEA 69 VEA HAA HAA H 0 1 N N N -17.446 15.248 -10.601 3.559 1.744 -2.344 HAA VEA 70 VEA HAAA HAAA H 0 0 N N N -17.486 16.045 -8.961 3.289 3.503 -2.400 HAAA VEA 71 VEA HBA HBA H 0 1 N N N -17.549 13.901 -7.862 4.258 3.724 -0.128 HBA VEA 72 VEA HBAA HBAA H 0 0 N N N -17.682 13.047 -9.449 4.528 1.965 -0.072 HBAA VEA 73 VEA HO1A HO1A H 0 0 N N N -14.129 14.542 -8.534 7.725 3.320 -1.251 HO1A VEA 74 # 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 VEA C5B C2B SING N N 1 VEA C5A C3A SING N N 2 VEA C2B C1B SING N N 3 VEA C2B C3B DOUB N N 4 VEA CHB C1B DOUB N N 5 VEA CHB C4A SING N N 6 VEA CAB C3B SING N N 7 VEA CAB CBB DOUB N N 8 VEA C3A C4A SING N N 9 VEA C3A C2A DOUB N N 10 VEA C1B N4 SING N N 11 VEA C3B C4B SING N N 12 VEA C4A N2 DOUB N N 13 VEA O2A CGA DOUB N N 14 VEA C2A CAA SING N N 15 VEA C2A C1A SING N N 16 VEA CAA CBA SING N N 17 VEA N4 C4B SING N N 18 VEA N4 FE SING N N 19 VEA C4B O DOUB N N 20 VEA CGA CBA SING N N 21 VEA CGA O1A SING N N 22 VEA N2 C1A SING N N 23 VEA N2 FE SING N N 24 VEA C1A CHA DOUB N N 25 VEA O C1C SING N N 26 VEA FE N3 SING N N 27 VEA FE N1 SING N N 28 VEA CHA C4D SING N N 29 VEA C1C N3 DOUB N N 30 VEA C1C C2C SING N N 31 VEA N3 C4C SING N N 32 VEA N1 C4D SING Y N 33 VEA N1 C1D SING Y N 34 VEA C4D C3D DOUB Y N 35 VEA C5C C2C SING N N 36 VEA C2C C3C DOUB N N 37 VEA C4C C3C SING N N 38 VEA C4C CHD DOUB N N 39 VEA C1D CHD SING N N 40 VEA C1D C2D DOUB Y N 41 VEA C3C CAC SING N N 42 VEA C3D CAD SING N N 43 VEA C3D C2D SING Y N 44 VEA CAD CBD SING N N 45 VEA C2D C5D SING N N 46 VEA O2D CGD DOUB N N 47 VEA CBD CGD SING N N 48 VEA CBC CAC DOUB N N 49 VEA CGD O1D SING N N 50 VEA O1D HO1D SING N N 51 VEA CBD HBD SING N N 52 VEA CBD HBDA SING N N 53 VEA CAD HAD SING N N 54 VEA CAD HADA SING N N 55 VEA C5D H5D SING N N 56 VEA C5D H5DA SING N N 57 VEA C5D H5DB SING N N 58 VEA CHA HHA SING N N 59 VEA CHD HHD SING N N 60 VEA CAC HAC SING N N 61 VEA CBC HBC SING N N 62 VEA CBC HBCA SING N N 63 VEA C5C H5C SING N N 64 VEA C5C H5CA SING N N 65 VEA C5C H5CB SING N N 66 VEA CAB HAB SING N N 67 VEA CBB HBB SING N N 68 VEA CBB HBBA SING N N 69 VEA C5B H5B SING N N 70 VEA C5B H5BA SING N N 71 VEA C5B H5BB SING N N 72 VEA CHB HHB SING N N 73 VEA C5A H5A SING N N 74 VEA C5A H5AA SING N N 75 VEA C5A H5AB SING N N 76 VEA CAA HAA SING N N 77 VEA CAA HAAA SING N N 78 VEA CBA HBA SING N N 79 VEA CBA HBAA SING N N 80 VEA O1A HO1A SING N N 81 # 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 VEA SMILES ACDLabs 12.01 "O=C(O)CCC1=C(C2=[n+]4c1cc8c(c(c7C=C5C(=C(c6[o+]c3C(\C=C)=C(C(=C2)n3[Fe+2]4([n+]56)n78)C)C)\C=C)C)CCC(=O)O)C" VEA InChI InChI 1.03 ;InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+6/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-; ; VEA InChIKey InChI 1.03 OCHHJFVQYXRHAA-HPQJSUICSA-M VEA SMILES_CANONICAL CACTVS 3.370 "Cc1c2C=C3C(=C(C)C4=[N@+]3[Fe@@++]56n2c(C=C7C(=C(C)C(=[N@@+]57)C=C8[N@]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C" VEA SMILES CACTVS 3.370 "Cc1c2C=C3C(=C(C)C4=[N+]3[Fe++]56n2c(C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C" VEA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C" VEA SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier VEA "SYSTEMATIC NAME" ACDLabs 12.01 "[10,14-bis(2-carboxyethyl)-4,19-diethenyl-5,9,15,20-tetramethyl-2-oxonia-21,22,23,24-tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaenato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron(5+)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VEA "Create component" 2008-11-28 PDBJ VEA "Modify aromatic_flag" 2011-06-04 RCSB VEA "Modify descriptor" 2011-06-04 RCSB VEA "Modify name" 2011-06-07 RCSB VEA "Modify descriptor" 2011-06-07 RCSB VEA "Modify identifier" 2011-06-07 RCSB #