data_N7H # _chem_comp.id N7H _chem_comp.name "DELTA-MESO NITROHEME" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H29 Fe N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-27 _chem_comp.pdbx_modified_date 2016-02-26 _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 659.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7H _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 5AG1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 N7H FE FE FE 0 0 N N R 110.960 -20.986 52.890 0.774 0.396 0.044 FE N7H 1 N7H N1 N1 N 0 1 N N N 108.344 -17.066 53.990 1.479 -3.846 -1.700 N1 N7H 2 N7H O1 O1 O 0 1 N N N 108.139 -17.009 55.374 0.764 -4.313 -2.703 O1 N7H 3 N7H O2 O2 O 0 1 N N N 107.900 -16.188 53.261 2.430 -4.587 -1.168 O2 N7H 4 N7H NA NA N 0 1 N N S 111.368 -19.075 53.278 -0.240 -1.148 0.241 NA N7H 5 N7H NB NB N 1 1 N N S 108.917 -20.532 52.752 2.080 -0.225 -1.103 NB N7H 6 N7H NC NC N 0 1 Y N N 110.492 -22.970 52.473 1.837 1.253 1.305 NC N7H 7 N7H ND ND N 1 1 N N R 112.803 -21.412 52.986 -0.571 1.646 -0.133 ND N7H 8 N7H C1A C1A C 0 1 N N N 112.628 -18.520 53.348 -1.596 -1.123 0.400 C1A N7H 9 N7H O1A O1A O 0 1 N N N 115.547 -16.277 50.849 -5.351 -3.813 2.516 O1A N7H 10 N7H C1B C1B C 0 1 N N N 108.376 -19.328 52.954 2.025 -1.435 -1.674 C1B N7H 11 N7H C1C C1C C 0 1 Y N N 109.263 -23.482 52.151 3.206 1.173 1.295 C1C N7H 12 N7H C1D C1D C 0 1 N N N 113.354 -22.636 52.833 -0.521 2.847 0.446 C1D N7H 13 N7H O1D O1D O 0 1 N N N 119.453 -20.849 53.657 -6.093 3.079 -2.618 O1D N7H 14 N7H C2A C2A C 0 1 N N N 112.510 -17.137 53.616 -1.914 -2.450 0.626 C2A N7H 15 N7H O2A O2A O -1 1 N N N 116.223 -16.501 52.898 -4.636 -3.494 4.478 O2A N7H 16 N7H C2B C2B C 0 1 N N N 106.973 -19.382 52.692 3.074 -1.441 -2.618 C2B N7H 17 N7H C2C C2C C 0 1 Y N N 109.377 -24.872 51.997 3.588 1.850 2.432 C2C N7H 18 N7H C2D C2D C 0 1 N N N 114.820 -22.558 52.868 -1.693 3.547 -0.066 C2D N7H 19 N7H O2D O2D O -1 1 N N N 118.951 -19.795 55.474 -5.205 2.995 -4.532 O2D N7H 20 N7H C3A C3A C 0 1 N N N 111.187 -16.849 53.696 -0.808 -3.230 0.244 C3A N7H 21 N7H C3B C3B C 0 1 N N N 106.692 -20.658 52.287 3.968 -0.441 -2.213 C3B N7H 22 N7H C3C C3C C 0 1 Y N N 110.704 -25.204 52.235 2.445 2.550 2.928 C3C N7H 23 N7H C3D C3D C 0 1 N N N 115.130 -21.259 53.008 -2.545 2.568 -0.524 C3D N7H 24 N7H C4A C4A C 0 1 N N N 110.472 -18.039 53.454 0.178 -2.370 -0.212 C4A N7H 25 N7H C4B C4B C 0 1 N N N 107.986 -21.381 52.291 3.364 0.141 -1.008 C4B N7H 26 N7H C4C C4C C 0 1 Y N N 111.393 -23.993 52.525 1.427 2.375 1.980 C4C N7H 27 N7H C4D C4D C 0 1 N N N 113.844 -20.545 53.044 -1.863 1.305 -0.263 C4D N7H 28 N7H CAA CAA C 0 1 N N N 113.635 -16.156 53.850 -3.215 -2.968 1.184 CAA N7H 29 N7H CAB CAB C 0 1 N N N 105.395 -21.235 51.887 5.236 -0.058 -2.855 CAB N7H 30 N7H CAC CAC C 0 1 N N N 111.320 -26.545 52.210 2.354 3.305 4.185 CAC N7H 31 N7H CAD CAD C 0 1 N N N 116.517 -20.662 53.095 -3.898 2.760 -1.159 CAD N7H 32 N7H CBA CBA C 0 1 N N N 114.081 -15.483 52.552 -3.167 -2.926 2.713 CBA N7H 33 N7H CBB CBB C 0 1 N N N 104.316 -20.478 51.703 5.974 0.920 -2.339 CBB N7H 34 N7H CBC CBC C 0 1 N N N 110.586 -27.645 52.342 2.755 2.746 5.330 CBC N7H 35 N7H CBD CBD C 0 1 N N N 117.183 -21.042 54.425 -3.749 2.767 -2.682 CBD N7H 36 N7H CGA CGA C 0 1 N N N 115.355 -16.125 52.075 -4.467 -3.444 3.271 CGA N7H 37 N7H CGD CGD C 0 1 N N N 118.603 -20.524 54.514 -5.102 2.959 -3.318 CGD N7H 38 N7H CHA CHA C 0 1 N N N 113.825 -19.170 53.201 -2.362 0.023 0.050 CHA N7H 39 N7H CHB CHB C 0 1 N N N 109.088 -18.120 53.451 1.214 -2.489 -1.170 CHB N7H 40 N7H CHC CHC C 0 1 N N N 108.099 -22.739 51.970 3.919 0.738 0.139 CHC N7H 41 N7H CHD CHD C 0 1 N N N 112.733 -23.883 52.756 0.351 3.154 1.528 CHD N7H 42 N7H CMA CMA C 0 1 N N N 110.590 -15.489 53.963 -0.712 -4.732 0.317 CMA N7H 43 N7H CMB CMB C 0 1 N N N 105.982 -18.254 52.846 3.206 -2.342 -3.819 CMB N7H 44 N7H CMC CMC C 0 1 N N N 108.247 -25.812 51.651 4.965 1.851 3.044 CMC N7H 45 N7H CMD CMD C 0 1 N N N 115.791 -23.711 52.765 -1.925 5.036 -0.088 CMD N7H 46 N7H HAA HAA H 0 1 N N N 113.292 -15.382 54.553 -4.036 -2.346 0.830 HAA N7H 47 N7H HAAA HAAA H 0 0 N N N 114.491 -16.693 54.285 -3.368 -3.996 0.854 HAAA N7H 48 N7H HAB HAB H 0 1 N N N 105.319 -22.302 51.739 5.568 -0.572 -3.746 HAB N7H 49 N7H HAC HAC H 0 1 N N N 112.389 -26.634 52.082 1.964 4.312 4.183 HAC N7H 50 N7H HAD HAD H 0 1 N N N 117.128 -21.042 52.263 -4.557 1.944 -0.863 HAD N7H 51 N7H HADA HADA H 0 0 N N N 116.445 -19.567 53.026 -4.322 3.708 -0.831 HADA N7H 52 N7H HBA HBA H 0 1 N N N 113.299 -15.604 51.787 -2.345 -3.548 3.068 HBA N7H 53 N7H HBAA HBAA H 0 0 N N N 114.254 -14.412 52.733 -3.013 -1.899 3.043 HBAA N7H 54 N7H HBB HBB H 0 1 N N N 103.381 -20.932 51.410 5.643 1.434 -1.449 HBB N7H 55 N7H HBBA HBBA H 0 0 N N N 104.375 -19.409 51.847 6.905 1.201 -2.811 HBBA N7H 56 N7H HBC HBC H 0 1 N N N 111.059 -28.616 52.321 3.145 1.739 5.332 HBC N7H 57 N7H HBCA HBCA H 0 0 N N N 109.516 -27.568 52.471 2.688 3.301 6.254 HBCA N7H 58 N7H HBD HBD H 0 1 N N N 116.596 -20.615 55.251 -3.089 3.583 -2.979 HBD N7H 59 N7H HBDA HBDA H 0 0 N N N 117.198 -22.138 54.515 -3.325 1.819 -3.010 HBDA N7H 60 N7H HHA HHA H 0 1 N N N 114.750 -18.612 53.208 -3.435 -0.100 0.021 HHA N7H 61 N7H HHC HHC H 0 1 N N N 107.234 -23.239 51.559 4.989 0.880 0.145 HHC N7H 62 N7H HHD HHD H 0 1 N N N 113.324 -24.778 52.882 0.167 4.080 2.054 HHD N7H 63 N7H HMA HMA H 0 1 N N N 110.438 -14.961 53.010 -1.669 -5.142 0.641 HMA N7H 64 N7H HMAA HMAA H 0 0 N N N 109.623 -15.607 54.475 -0.462 -5.129 -0.667 HMAA N7H 65 N7H HMAB HMAB H 0 0 N N N 111.273 -14.907 54.599 0.063 -5.013 1.030 HMAB N7H 66 N7H HMB HMB H 0 1 N N N 104.978 -18.607 52.567 2.804 -1.837 -4.698 HMB N7H 67 N7H HMBA HMBA H 0 0 N N N 105.974 -17.914 53.892 4.258 -2.576 -3.984 HMBA N7H 68 N7H HMBB HMBB H 0 0 N N N 106.272 -17.419 52.191 2.651 -3.264 -3.645 HMBB N7H 69 N7H HMC HMC H 0 1 N N N 108.178 -25.917 50.558 5.550 2.667 2.621 HMC N7H 70 N7H HMCA HMCA H 0 0 N N N 108.438 -26.797 52.103 4.883 1.984 4.123 HMCA N7H 71 N7H HMCB HMCB H 0 0 N N N 107.301 -25.407 52.040 5.458 0.902 2.832 HMCB N7H 72 N7H HMD HMD H 0 1 N N N 116.821 -23.330 52.824 -1.543 5.449 -1.021 HMD N7H 73 N7H HMDA HMDA H 0 0 N N N 115.613 -24.415 53.591 -2.993 5.239 -0.010 HMDA N7H 74 N7H HMDB HMDB H 0 0 N N N 115.646 -24.228 51.805 -1.406 5.497 0.752 HMDB N7H 75 # 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 N7H FE NA SING N N 1 N7H FE NB SING N N 2 N7H FE NC SING N N 3 N7H FE ND SING N N 4 N7H N1 O1 DOUB N N 5 N7H N1 O2 DOUB N N 6 N7H N1 CHB SING N N 7 N7H NA C1A SING N N 8 N7H NA C4A SING N N 9 N7H NB C1B DOUB N N 10 N7H NB C4B SING N N 11 N7H NC C1C SING Y N 12 N7H NC C4C SING Y N 13 N7H ND C1D SING N N 14 N7H ND C4D DOUB N N 15 N7H C1A C2A SING N N 16 N7H C1A CHA DOUB N N 17 N7H O1A CGA DOUB N N 18 N7H C1B C2B SING N N 19 N7H C1B CHB SING N N 20 N7H C1C C2C DOUB Y N 21 N7H C1C CHC SING N N 22 N7H C1D C2D SING N N 23 N7H C1D CHD DOUB N N 24 N7H O1D CGD DOUB N N 25 N7H C2A C3A DOUB N N 26 N7H C2A CAA SING N N 27 N7H O2A CGA SING N N 28 N7H C2B C3B DOUB N N 29 N7H C2B CMB SING N N 30 N7H C2C C3C SING Y N 31 N7H C2C CMC SING N N 32 N7H C2D C3D DOUB N N 33 N7H C2D CMD SING N N 34 N7H O2D CGD SING N N 35 N7H C3A C4A SING N N 36 N7H C3A CMA SING N N 37 N7H C3B C4B SING N N 38 N7H C3B CAB SING N N 39 N7H C3C C4C DOUB Y N 40 N7H C3C CAC SING N N 41 N7H C3D C4D SING N N 42 N7H C3D CAD SING N N 43 N7H C4A CHB DOUB N N 44 N7H C4B CHC DOUB N N 45 N7H C4C CHD SING N N 46 N7H C4D CHA SING N N 47 N7H CAA CBA SING N N 48 N7H CAB CBB DOUB N N 49 N7H CAC CBC DOUB N N 50 N7H CAD CBD SING N N 51 N7H CBA CGA SING N N 52 N7H CBD CGD SING N N 53 N7H CAA HAA SING N N 54 N7H CAA HAAA SING N N 55 N7H CAB HAB SING N N 56 N7H CAC HAC SING N N 57 N7H CAD HAD SING N N 58 N7H CAD HADA SING N N 59 N7H CBA HBA SING N N 60 N7H CBA HBAA SING N N 61 N7H CBB HBB SING N N 62 N7H CBB HBBA SING N N 63 N7H CBC HBC SING N N 64 N7H CBC HBCA SING N N 65 N7H CBD HBD SING N N 66 N7H CBD HBDA SING N N 67 N7H CHA HHA SING N N 68 N7H CHC HHC SING N N 69 N7H CHD HHD SING N N 70 N7H CMA HMA SING N N 71 N7H CMA HMAA SING N N 72 N7H CMA HMAB SING N N 73 N7H CMB HMB SING N N 74 N7H CMB HMBA SING N N 75 N7H CMB HMBB SING N N 76 N7H CMC HMC SING N N 77 N7H CMC HMCA SING N N 78 N7H CMC HMCB SING N N 79 N7H CMD HMD SING N N 80 N7H CMD HMDA SING N N 81 N7H CMD HMDB SING N N 82 # 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 N7H SMILES ACDLabs 12.01 "[O-]C(=O)CCC1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8=[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)\C=C)C)C(\C=C)=C8C)C)CCC([O-])=O)C" N7H InChI InChI 1.03 ;InChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,40,41,42,43);/q;+4/p-4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; ; N7H InChIKey InChI 1.03 KYBKYUQKNYQUQX-GYHFSKQYSA-J N7H SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC([O-])=O)C2=[N@+]3C1=Cc4n5c(C=C6C(=C(C)C7=[N@+]6[Fe@]35[N@@]8C(=C2)C(=C(C)C8=C7[N](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C" N7H SMILES CACTVS 3.385 "CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc4n5c(C=C6C(=C(C)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(C)C8=C7[N](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C" N7H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)N(=O)=O)C(=C3C=C)C" N7H SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)N(=O)=O)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 N7H "SYSTEMATIC NAME" ACDLabs 12.01 "[3,3'-(8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(4-)]iron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N7H "Create component" 2015-01-27 EBI N7H "Initial release" 2016-03-02 RCSB #