data_6CQ # _chem_comp.id 6CQ _chem_comp.name "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H39 Fe N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-14 _chem_comp.pdbx_modified_date 2016-09-16 _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 707.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CQ _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 5ILP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6CQ C1 C1 C 0 1 Y N N -0.805 -1.404 -17.246 -0.805 -1.404 -17.246 C1 6CQ 1 6CQ C2 C2 C 0 1 Y N N -0.367 -0.044 -17.353 -0.367 -0.044 -17.353 C2 6CQ 2 6CQ C3 C3 C 0 1 Y N N -0.169 0.515 -18.613 -0.169 0.515 -18.613 C3 6CQ 3 6CQ C4 C4 C 0 1 Y N N -0.355 -0.246 -19.790 -0.355 -0.246 -19.790 C4 6CQ 4 6CQ C5 C5 C 0 1 Y N N -0.714 -1.599 -19.667 -0.714 -1.599 -19.667 C5 6CQ 5 6CQ C6 C6 C 0 1 Y N N -0.897 -2.152 -18.417 -0.897 -2.152 -18.417 C6 6CQ 6 6CQ C7 C7 C 0 1 N N N 0.315 1.909 -18.542 0.315 1.909 -18.542 C7 6CQ 7 6CQ O2D O1 O 0 1 N N N 3.651 -7.281 -20.443 3.651 -7.281 -20.443 O2D 6CQ 8 6CQ CGD C8 C 0 1 N N N 2.634 -7.329 -19.669 2.634 -7.329 -19.669 CGD 6CQ 9 6CQ O1D O2 O 0 1 N N N 2.126 -8.445 -19.411 2.126 -8.445 -19.411 O1D 6CQ 10 6CQ CBD C9 C 0 1 N N N 2.055 -6.141 -18.944 2.055 -6.141 -18.944 CBD 6CQ 11 6CQ CAD C10 C 0 1 N N N 2.086 -6.423 -17.414 2.086 -6.423 -17.414 CAD 6CQ 12 6CQ C3D C11 C 0 1 N N N 1.784 -5.099 -16.806 1.784 -5.099 -16.806 C3D 6CQ 13 6CQ C2D C12 C 0 1 N N N 2.760 -4.068 -16.461 2.760 -4.068 -16.461 C2D 6CQ 14 6CQ CMD C13 C 0 1 N N N 4.241 -4.029 -16.513 4.241 -4.029 -16.513 CMD 6CQ 15 6CQ C4D C14 C 0 1 N N N 0.463 -4.565 -16.462 0.463 -4.565 -16.462 C4D 6CQ 16 6CQ CHA C15 C 0 1 N N N -0.757 -5.312 -16.713 -0.757 -5.312 -16.713 CHA 6CQ 17 6CQ ND N1 N 0 1 N N N 0.592 -3.327 -15.963 0.592 -3.327 -15.963 ND 6CQ 18 6CQ C1D C16 C 0 1 N N N 1.963 -2.968 -15.937 1.963 -2.968 -15.937 C1D 6CQ 19 6CQ CHD C17 C 0 1 N N N 2.565 -1.702 -15.512 2.565 -1.702 -15.512 CHD 6CQ 20 6CQ FE FE1 FE 0 0 N N N -0.918 -2.013 -15.419 -0.918 -2.013 -15.419 FE 6CQ 21 6CQ NB N2 N 0 1 N N N -2.471 -0.699 -14.903 -2.471 -0.699 -14.903 NB 6CQ 22 6CQ C4B C18 C 0 1 N N N -2.302 0.585 -14.277 -2.302 0.585 -14.277 C4B 6CQ 23 6CQ C3B C19 C 0 1 N N N -3.609 1.177 -14.012 -3.609 1.177 -14.012 C3B 6CQ 24 6CQ CAB C20 C 0 1 N N N -3.734 2.530 -13.519 -3.734 2.530 -13.519 CAB 6CQ 25 6CQ CBB C21 C 0 1 N N N -4.740 3.304 -13.825 -4.740 3.304 -13.825 CBB 6CQ 26 6CQ C2B C22 C 0 1 N N N -4.610 0.200 -14.478 -4.610 0.200 -14.478 C2B 6CQ 27 6CQ CMB C23 C 0 1 N N N -6.113 0.299 -14.453 -6.113 0.299 -14.453 CMB 6CQ 28 6CQ C1B C24 C 0 1 N N N -3.817 -0.917 -15.017 -3.817 -0.917 -15.017 C1B 6CQ 29 6CQ CHB C25 C 0 1 N N N -4.474 -2.092 -15.551 -4.474 -2.092 -15.551 CHB 6CQ 30 6CQ NC N3 N 0 1 Y N N 0.492 -0.555 -14.822 0.492 -0.555 -14.822 NC 6CQ 31 6CQ C4C C26 C 0 1 Y N N 1.801 -0.623 -14.983 1.801 -0.623 -14.983 C4C 6CQ 32 6CQ C3C C27 C 0 1 Y N N 2.495 0.634 -14.602 2.495 0.634 -14.602 C3C 6CQ 33 6CQ CAC C28 C 0 1 N N N 3.947 0.897 -14.740 3.947 0.897 -14.740 CAC 6CQ 34 6CQ CBC C29 C 0 1 N N N 4.493 2.095 -14.661 4.493 2.095 -14.661 CBC 6CQ 35 6CQ C2C C30 C 0 1 Y N N 1.419 1.523 -14.178 1.419 1.523 -14.178 C2C 6CQ 36 6CQ CMC C31 C 0 1 N N N 1.394 2.919 -13.625 1.394 2.919 -13.625 CMC 6CQ 37 6CQ C1C C32 C 0 1 Y N N 0.236 0.677 -14.329 0.236 0.677 -14.329 C1C 6CQ 38 6CQ CHC C33 C 0 1 N N N -1.023 1.277 -13.974 -1.023 1.277 -13.974 CHC 6CQ 39 6CQ NA N4 N 0 1 N N S -2.369 -3.443 -16.004 -2.369 -3.443 -16.004 NA 6CQ 40 6CQ C1A C34 C 0 1 N N N -2.072 -4.659 -16.503 -2.072 -4.659 -16.503 C1A 6CQ 41 6CQ C4A C35 C 0 1 N N N -3.724 -3.250 -15.994 -3.724 -3.250 -15.994 C4A 6CQ 42 6CQ C3A C36 C 0 1 N N N -4.430 -4.457 -16.486 -4.430 -4.457 -16.486 C3A 6CQ 43 6CQ CMA C37 C 0 1 N N N -5.918 -4.716 -16.661 -5.918 -4.716 -16.661 CMA 6CQ 44 6CQ C2A C38 C 0 1 N N N -3.315 -5.376 -16.817 -3.315 -5.376 -16.817 C2A 6CQ 45 6CQ CAA C39 C 0 1 N N N -3.390 -6.784 -17.342 -3.390 -6.784 -17.342 CAA 6CQ 46 6CQ CBA C40 C 0 1 N N N -3.891 -7.657 -16.193 -3.891 -7.657 -16.193 CBA 6CQ 47 6CQ CGA C41 C 0 1 N N N -2.950 -7.766 -14.970 -2.950 -7.766 -14.970 CGA 6CQ 48 6CQ O1A O3 O 0 1 N N N -3.362 -7.453 -13.809 -3.362 -7.453 -13.809 O1A 6CQ 49 6CQ O2A O4 O 0 1 N N N -1.761 -8.158 -15.092 -1.761 -8.158 -15.092 O2A 6CQ 50 6CQ H1 H1 H 0 1 N N N -0.192 0.543 -16.464 -0.192 0.543 -16.463 H1 6CQ 51 6CQ H2 H2 H 0 1 N N N -0.224 0.203 -20.763 -0.224 0.203 -20.763 H2 6CQ 52 6CQ H3 H3 H 0 1 N N N -0.847 -2.205 -20.551 -0.846 -2.205 -20.551 H3 6CQ 53 6CQ H4 H4 H 0 1 N N N -1.120 -3.206 -18.343 -1.120 -3.206 -18.343 H4 6CQ 54 6CQ H5 H5 H 0 1 N N N -0.544 2.597 -18.550 -0.544 2.597 -18.551 H5 6CQ 55 6CQ H6 H6 H 0 1 N N N 0.889 2.051 -17.615 0.889 2.051 -17.615 H6 6CQ 56 6CQ H7 H7 H 0 1 N N N 0.960 2.118 -19.408 0.960 2.118 -19.408 H7 6CQ 57 6CQ H8 H8 H 0 1 N N N 2.611 -9.126 -19.863 2.611 -9.126 -19.863 H8 6CQ 58 6CQ H9 H9 H 0 1 N N N 2.653 -5.245 -19.167 2.652 -5.245 -19.167 H9 6CQ 59 6CQ H10 H10 H 0 1 N N N 1.017 -5.980 -19.269 1.017 -5.980 -19.269 H10 6CQ 60 6CQ H11 H11 H 0 1 N N N 1.323 -7.165 -17.136 1.323 -7.166 -17.136 H11 6CQ 61 6CQ H12 H12 H 0 1 N N N 3.078 -6.781 -17.101 3.078 -6.781 -17.101 H12 6CQ 62 6CQ H13 H13 H 0 1 N N N 4.595 -3.049 -16.159 4.595 -3.049 -16.159 H13 6CQ 63 6CQ H14 H14 H 0 1 N N N 4.651 -4.821 -15.870 4.651 -4.821 -15.870 H14 6CQ 64 6CQ H15 H15 H 0 1 N N N 4.576 -4.188 -17.549 4.576 -4.188 -17.549 H15 6CQ 65 6CQ H16 H16 H 0 1 N N N -0.707 -6.337 -17.050 -0.707 -6.337 -17.051 H16 6CQ 66 6CQ H17 H17 H 0 1 N N N 3.634 -1.582 -15.604 3.634 -1.582 -15.604 H17 6CQ 67 6CQ H18 H18 H 0 1 N N N -2.962 2.917 -12.870 -2.963 2.917 -12.870 H18 6CQ 68 6CQ H19 H19 H 0 1 N N N -4.788 4.308 -13.431 -4.788 4.308 -13.431 H19 6CQ 69 6CQ H20 H20 H 0 1 N N N -5.524 2.940 -14.472 -5.524 2.940 -14.472 H20 6CQ 70 6CQ H21 H21 H 0 1 N N N -6.411 1.250 -13.988 -6.411 1.250 -13.988 H21 6CQ 71 6CQ H22 H22 H 0 1 N N N -6.500 0.257 -15.482 -6.500 0.257 -15.482 H22 6CQ 72 6CQ H23 H23 H 0 1 N N N -6.526 -0.538 -13.871 -6.526 -0.538 -13.871 H23 6CQ 73 6CQ H24 H24 H 0 1 N N N -5.552 -2.106 -15.621 -5.552 -2.105 -15.621 H24 6CQ 74 6CQ H25 H25 H 0 1 N N N 4.599 0.054 -14.916 4.599 0.054 -14.916 H25 6CQ 75 6CQ H26 H26 H 0 1 N N N 5.561 2.210 -14.772 5.561 2.210 -14.772 H26 6CQ 76 6CQ H27 H27 H 0 1 N N N 3.872 2.961 -14.485 3.872 2.961 -14.486 H27 6CQ 77 6CQ H28 H28 H 0 1 N N N 1.275 3.638 -14.449 1.275 3.638 -14.449 H28 6CQ 78 6CQ H29 H29 H 0 1 N N N 0.552 3.021 -12.925 0.552 3.021 -12.925 H29 6CQ 79 6CQ H30 H30 H 0 1 N N N 2.337 3.120 -13.096 2.337 3.121 -13.096 H30 6CQ 80 6CQ H31 H31 H 0 1 N N N -1.038 2.239 -13.483 -1.038 2.239 -13.483 H31 6CQ 81 6CQ H32 H32 H 0 1 N N N -6.486 -3.837 -16.322 -6.486 -3.837 -16.322 H32 6CQ 82 6CQ H33 H33 H 0 1 N N N -6.135 -4.905 -17.723 -6.135 -4.905 -17.723 H33 6CQ 83 6CQ H34 H34 H 0 1 N N N -6.210 -5.593 -16.065 -6.210 -5.593 -16.065 H34 6CQ 84 6CQ H35 H35 H 0 1 N N N -4.089 -6.835 -18.190 -4.089 -6.835 -18.190 H35 6CQ 85 6CQ H36 H36 H 0 1 N N N -2.394 -7.121 -17.667 -2.395 -7.121 -17.667 H36 6CQ 86 6CQ H37 H37 H 0 1 N N N -4.848 -7.241 -15.846 -4.848 -7.241 -15.846 H37 6CQ 87 6CQ H38 H38 H 0 1 N N N -4.053 -8.672 -16.586 -4.053 -8.672 -16.586 H38 6CQ 88 6CQ H39 H39 H 0 1 N N N -2.660 -7.573 -13.180 -2.660 -7.573 -13.180 H39 6CQ 89 # 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 6CQ O2D CGD DOUB N N 1 6CQ C4 C5 DOUB Y N 2 6CQ C4 C3 SING Y N 3 6CQ CGD O1D SING N N 4 6CQ CGD CBD SING N N 5 6CQ C5 C6 SING Y N 6 6CQ CBD CAD SING N N 7 6CQ C3 C7 SING N N 8 6CQ C3 C2 DOUB Y N 9 6CQ C6 C1 DOUB Y N 10 6CQ CAD C3D SING N N 11 6CQ C2 C1 SING Y N 12 6CQ CAA C2A SING N N 13 6CQ CAA CBA SING N N 14 6CQ C1 FE SING N N 15 6CQ C2A C1A SING N N 16 6CQ C2A C3A DOUB N N 17 6CQ C3D C4D SING N N 18 6CQ C3D C2D DOUB N N 19 6CQ CHA C1A DOUB N N 20 6CQ CHA C4D SING N N 21 6CQ CMA C3A SING N N 22 6CQ CMD C2D SING N N 23 6CQ C1A NA SING N N 24 6CQ C3A C4A SING N N 25 6CQ C4D ND DOUB N N 26 6CQ C2D C1D SING N N 27 6CQ CBA CGA SING N N 28 6CQ NA C4A SING N N 29 6CQ NA FE SING N N 30 6CQ C4A CHB DOUB N N 31 6CQ ND C1D SING N N 32 6CQ ND FE SING N N 33 6CQ C1D CHD DOUB N N 34 6CQ CHB C1B SING N N 35 6CQ CHD C4C SING N N 36 6CQ FE NB SING N N 37 6CQ FE NC SING N N 38 6CQ O2A CGA DOUB N N 39 6CQ C1B NB DOUB N N 40 6CQ C1B C2B SING N N 41 6CQ C4C NC SING Y N 42 6CQ C4C C3C DOUB Y N 43 6CQ CGA O1A SING N N 44 6CQ NB C4B SING N N 45 6CQ NC C1C SING Y N 46 6CQ CAC CBC DOUB N N 47 6CQ CAC C3C SING N N 48 6CQ C3C C2C SING Y N 49 6CQ C2B CMB SING N N 50 6CQ C2B C3B DOUB N N 51 6CQ C1C C2C DOUB Y N 52 6CQ C1C CHC SING N N 53 6CQ C4B C3B SING N N 54 6CQ C4B CHC DOUB N N 55 6CQ C2C CMC SING N N 56 6CQ C3B CAB SING N N 57 6CQ CBB CAB DOUB N N 58 6CQ C2 H1 SING N N 59 6CQ C4 H2 SING N N 60 6CQ C5 H3 SING N N 61 6CQ C6 H4 SING N N 62 6CQ C7 H5 SING N N 63 6CQ C7 H6 SING N N 64 6CQ C7 H7 SING N N 65 6CQ O1D H8 SING N N 66 6CQ CBD H9 SING N N 67 6CQ CBD H10 SING N N 68 6CQ CAD H11 SING N N 69 6CQ CAD H12 SING N N 70 6CQ CMD H13 SING N N 71 6CQ CMD H14 SING N N 72 6CQ CMD H15 SING N N 73 6CQ CHA H16 SING N N 74 6CQ CHD H17 SING N N 75 6CQ CAB H18 SING N N 76 6CQ CBB H19 SING N N 77 6CQ CBB H20 SING N N 78 6CQ CMB H21 SING N N 79 6CQ CMB H22 SING N N 80 6CQ CMB H23 SING N N 81 6CQ CHB H24 SING N N 82 6CQ CAC H25 SING N N 83 6CQ CBC H26 SING N N 84 6CQ CBC H27 SING N N 85 6CQ CMC H28 SING N N 86 6CQ CMC H29 SING N N 87 6CQ CMC H30 SING N N 88 6CQ CHC H31 SING N N 89 6CQ CMA H32 SING N N 90 6CQ CMA H33 SING N N 91 6CQ CMA H34 SING N N 92 6CQ CAA H35 SING N N 93 6CQ CAA H36 SING N N 94 6CQ CBA H37 SING N N 95 6CQ CBA H38 SING N N 96 6CQ O1A H39 SING N N 97 # 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 6CQ SMILES ACDLabs 12.01 "c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3\C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9" 6CQ InChI InChI 1.03 ;InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-7-5-3-2-4-6-7;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-3,5-6H,1H3;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; ; 6CQ InChIKey InChI 1.03 AESCELVCCZWTTN-HXFTUNQESA-L 6CQ SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)[Fe]2[N@]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C" 6CQ SMILES CACTVS 3.385 "Cc1cccc(c1)[Fe]2[N]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C" 6CQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C" 6CQ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=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 6CQ "SYSTEMATIC NAME" ACDLabs 12.01 "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)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 6CQ "Create component" 2016-03-14 RCSB 6CQ "Initial release" 2016-09-21 RCSB #