data_HNN # _chem_comp.id HNN _chem_comp.name "PORPHYCENE CONTAINING MN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H36 Mn N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2013-09-27 _chem_comp.pdbx_modified_date 2014-03-21 _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 619.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 3WI8 _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 HNN O2B O2B O 0 1 N N N 12.280 7.564 17.118 ? ? ? O2B HNN 1 HNN CGB CGB C 0 1 N N N 11.437 8.340 16.581 ? ? ? CGB HNN 2 HNN O1B O1B O 0 1 N N N 10.457 8.803 17.206 ? ? ? O1B HNN 3 HNN CBB CBB C 0 1 N N N 11.595 8.785 15.129 ? ? ? CBB HNN 4 HNN CAB CAB C 0 1 N N N 11.041 7.802 14.091 ? ? ? CAB HNN 5 HNN C2B C2B C 0 1 Y N N 11.233 6.360 14.506 ? ? ? C2B HNN 6 HNN C3B C3B C 0 1 Y N N 12.476 5.688 14.642 ? ? ? C3B HNN 7 HNN CMB CMB C 0 1 N N N 13.877 6.176 14.435 ? ? ? CMB HNN 8 HNN C1B C1B C 0 1 Y N N 10.287 5.389 14.854 ? ? ? C1B HNN 9 HNN C4C C4C C 0 1 Y N N 8.877 5.353 14.931 ? ? ? C4C HNN 10 HNN C3C C3C C 0 1 Y N N 7.880 6.306 14.695 ? ? ? C3C HNN 11 HNN CAC CAC C 0 1 N N N 8.015 7.738 14.229 ? ? ? CAC HNN 12 HNN CBD CBD C 0 1 N N N 7.924 7.689 12.698 ? ? ? CBD HNN 13 HNN CGD CGD C 0 1 N N N 8.583 8.876 12.020 ? ? ? CGD HNN 14 HNN O2C O2C O 0 1 N N N 8.450 10.028 12.514 ? ? ? O2C HNN 15 HNN O1C O1C O 0 1 N N N 9.237 8.639 10.970 ? ? ? O1C HNN 16 HNN C2C C2C C 0 1 Y N N 6.668 5.618 14.958 ? ? ? C2C HNN 17 HNN CMC CMC C 0 1 N N N 5.272 6.179 14.854 ? ? ? CMC HNN 18 HNN NC NC N 1 1 Y N N 8.328 4.214 15.321 ? ? ? NC HNN 19 HNN C1C C1C C 0 1 Y N N 6.998 4.313 15.342 ? ? ? C1C HNN 20 HNN CB2 CB2 C 0 1 Y N N 6.000 3.279 15.695 ? ? ? CB2 HNN 21 HNN CB1 CB1 C 0 1 Y N N 6.094 2.009 16.067 ? ? ? CB1 HNN 22 HNN C4D C4D C 0 1 Y N N 7.203 1.033 16.307 ? ? ? C4D HNN 23 HNN MN MN MN 0 0 N N N 9.697 2.750 15.640 ? ? ? MN HNN 24 HNN NA NA N 1 1 Y N N 11.090 1.281 16.047 ? ? ? NA HNN 25 HNN NB NB N 0 1 Y N N 10.914 4.285 15.174 ? ? ? NB HNN 26 HNN C4B C4B C 0 1 Y N N 12.223 4.405 15.043 ? ? ? C4B HNN 27 HNN CD1 CD1 C 0 1 Y N N 13.324 3.452 15.290 ? ? ? CD1 HNN 28 HNN CD2 CD2 C 0 1 Y N N 13.408 2.188 15.652 ? ? ? CD2 HNN 29 HNN C1A C1A C 0 1 Y N N 12.418 1.168 16.023 ? ? ? C1A HNN 30 HNN ND ND N 0 1 Y N N 8.497 1.201 16.194 ? ? ? ND HNN 31 HNN C1D C1D C 0 1 Y N N 9.153 0.079 16.488 ? ? ? C1D HNN 32 HNN C2D C2D C 0 1 Y N N 8.260 -0.932 16.834 ? ? ? C2D HNN 33 HNN C7D C7D C 0 1 N N N 8.498 -2.356 17.255 ? ? ? C7D HNN 34 HNN C3D C3D C 0 1 Y N N 7.016 -0.296 16.712 ? ? ? C3D HNN 35 HNN C5D C5D C 0 1 N N N 5.665 -0.910 16.947 ? ? ? C5D HNN 36 HNN C6D C6D C 0 1 N N N 5.087 -1.139 15.559 ? ? ? C6D HNN 37 HNN C4A C4A C 0 1 Y N N 10.570 0.122 16.414 ? ? ? C4A HNN 38 HNN C3A C3A C 0 1 Y N N 11.585 -0.818 16.659 ? ? ? C3A HNN 39 HNN C7A C7A C 0 1 N N N 11.506 -2.261 17.092 ? ? ? C7A HNN 40 HNN C2A C2A C 0 1 Y N N 12.779 -0.127 16.387 ? ? ? C2A HNN 41 HNN C5A C5A C 0 1 N N N 14.192 -0.669 16.469 ? ? ? C5A HNN 42 HNN C6A C6A C 0 1 N N N 14.742 -0.407 17.848 ? ? ? C6A HNN 43 HNN H1 H1 H 0 1 N N N 10.469 8.480 18.099 ? ? ? H1 HNN 44 HNN H2 H2 H 0 1 N N N 12.668 8.925 14.929 ? ? ? H2 HNN 45 HNN H3 H3 H 0 1 N N N 11.070 9.744 15.006 ? ? ? H3 HNN 46 HNN H4 H4 H 0 1 N N N 11.560 7.967 13.135 ? ? ? H4 HNN 47 HNN H5 H5 H 0 1 N N N 9.965 7.993 13.962 ? ? ? H5 HNN 48 HNN H6 H6 H 0 1 N N N 14.264 6.592 15.377 ? ? ? H6 HNN 49 HNN H7 H7 H 0 1 N N N 14.514 5.338 14.115 ? ? ? H7 HNN 50 HNN H8 H8 H 0 1 N N N 13.882 6.957 13.660 ? ? ? H8 HNN 51 HNN H9 H9 H 0 1 N N N 8.984 8.153 14.542 ? ? ? H9 HNN 52 HNN H10 H10 H 0 1 N N N 7.202 8.353 14.642 ? ? ? H10 HNN 53 HNN H11 H11 H 0 1 N N N 6.862 7.668 12.412 ? ? ? H11 HNN 54 HNN H12 H12 H 0 1 N N N 8.416 6.769 12.348 ? ? ? H12 HNN 55 HNN H13 H13 H 0 1 N N N 8.912 10.659 11.975 ? ? ? H13 HNN 56 HNN H14 H14 H 0 1 N N N 4.543 5.400 15.122 ? ? ? H14 HNN 57 HNN H15 H15 H 0 1 N N N 5.167 7.031 15.541 ? ? ? H15 HNN 58 HNN H16 H16 H 0 1 N N N 5.088 6.515 13.823 ? ? ? H16 HNN 59 HNN H17 H17 H 0 1 N N N 4.981 3.632 15.638 ? ? ? H17 HNN 60 HNN H18 H18 H 0 1 N N N 5.124 1.567 16.241 ? ? ? H18 HNN 61 HNN H19 H19 H 0 1 N N N 14.295 3.899 15.137 ? ? ? H19 HNN 62 HNN H20 H20 H 0 1 N N N 14.424 1.823 15.683 ? ? ? H20 HNN 63 HNN H21 H21 H 0 1 N N N 8.607 -2.402 18.349 ? ? ? H21 HNN 64 HNN H22 H22 H 0 1 N N N 7.645 -2.977 16.945 ? ? ? H22 HNN 65 HNN H23 H23 H 0 1 N N N 9.416 -2.730 16.779 ? ? ? H23 HNN 66 HNN H24 H24 H 0 1 N N N 5.025 -0.226 17.524 ? ? ? H24 HNN 67 HNN H25 H25 H 0 1 N N N 5.763 -1.863 17.487 ? ? ? H25 HNN 68 HNN H26 H26 H 0 1 N N N 4.088 -1.591 15.647 ? ? ? H26 HNN 69 HNN H27 H27 H 0 1 N N N 5.009 -0.177 15.031 ? ? ? H27 HNN 70 HNN H28 H28 H 0 1 N N N 5.746 -1.814 14.994 ? ? ? H28 HNN 71 HNN H29 H29 H 0 1 N N N 10.453 -2.544 17.235 ? ? ? H29 HNN 72 HNN H30 H30 H 0 1 N N N 11.956 -2.901 16.319 ? ? ? H30 HNN 73 HNN H31 H31 H 0 1 N N N 12.052 -2.390 18.038 ? ? ? H31 HNN 74 HNN H32 H32 H 0 1 N N N 14.183 -1.752 16.276 ? ? ? H32 HNN 75 HNN H33 H33 H 0 1 N N N 14.823 -0.168 15.720 ? ? ? H33 HNN 76 HNN H34 H34 H 0 1 N N N 15.768 -0.798 17.915 ? ? ? H34 HNN 77 HNN H35 H35 H 0 1 N N N 14.749 0.676 18.040 ? ? ? H35 HNN 78 HNN H36 H36 H 0 1 N N N 14.110 -0.908 18.596 ? ? ? H36 HNN 79 # # 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 HNN O1C CGD DOUB N N 1 HNN CGD O2C SING N N 2 HNN CGD CBD SING N N 3 HNN CBD CAC SING N N 4 HNN CAB C2B SING N N 5 HNN CAB CBB SING N N 6 HNN CAC C3C SING N N 7 HNN CMB C3B SING N N 8 HNN C2B C3B DOUB Y N 9 HNN C2B C1B SING Y N 10 HNN C3B C4B SING Y N 11 HNN C3C C4C SING Y N 12 HNN C3C C2C DOUB Y N 13 HNN CMC C2C SING N N 14 HNN C1B C4C DOUB Y N 15 HNN C1B NB SING Y N 16 HNN C4C NC SING Y N 17 HNN C2C C1C SING Y N 18 HNN C4B NB SING Y N 19 HNN C4B CD1 DOUB Y N 20 HNN CBB CGB SING N N 21 HNN NB MN SING N N 22 HNN CD1 CD2 SING Y N 23 HNN NC C1C DOUB Y N 24 HNN NC MN SING N N 25 HNN C1C CB2 SING Y N 26 HNN C6D C5D SING N N 27 HNN MN NA SING N N 28 HNN MN ND SING N N 29 HNN CD2 C1A DOUB Y N 30 HNN CB2 CB1 DOUB Y N 31 HNN C1A NA SING Y N 32 HNN C1A C2A SING Y N 33 HNN NA C4A DOUB Y N 34 HNN CB1 C4D SING Y N 35 HNN ND C4D SING Y N 36 HNN ND C1D SING Y N 37 HNN C4D C3D DOUB Y N 38 HNN C2A C5A SING N N 39 HNN C2A C3A DOUB Y N 40 HNN C4A C1D SING Y N 41 HNN C4A C3A SING Y N 42 HNN C5A C6A SING N N 43 HNN C1D C2D DOUB Y N 44 HNN CGB O2B DOUB N N 45 HNN CGB O1B SING N N 46 HNN C3A C7A SING N N 47 HNN C3D C2D SING Y N 48 HNN C3D C5D SING N N 49 HNN C2D C7D SING N N 50 HNN O1B H1 SING N N 51 HNN CBB H2 SING N N 52 HNN CBB H3 SING N N 53 HNN CAB H4 SING N N 54 HNN CAB H5 SING N N 55 HNN CMB H6 SING N N 56 HNN CMB H7 SING N N 57 HNN CMB H8 SING N N 58 HNN CAC H9 SING N N 59 HNN CAC H10 SING N N 60 HNN CBD H11 SING N N 61 HNN CBD H12 SING N N 62 HNN O2C H13 SING N N 63 HNN CMC H14 SING N N 64 HNN CMC H15 SING N N 65 HNN CMC H16 SING N N 66 HNN CB2 H17 SING N N 67 HNN CB1 H18 SING N N 68 HNN CD1 H19 SING N N 69 HNN CD2 H20 SING N N 70 HNN C7D H21 SING N N 71 HNN C7D H22 SING N N 72 HNN C7D H23 SING N N 73 HNN C5D H24 SING N N 74 HNN C5D H25 SING N N 75 HNN C6D H26 SING N N 76 HNN C6D H27 SING N N 77 HNN C6D H28 SING N N 78 HNN C7A H29 SING N N 79 HNN C7A H30 SING N N 80 HNN C7A H31 SING N N 81 HNN C5A H32 SING N N 82 HNN C5A H33 SING N N 83 HNN C6A H34 SING N N 84 HNN C6A H35 SING N N 85 HNN C6A H36 SING N N 86 # # 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 HNN SMILES ACDLabs 12.01 "O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N+]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C8C)CC)C)CC)C)CCC(=O)O" HNN InChI InChI 1.03 "InChI=1S/C34H38N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;" HNN InChIKey InChI 1.03 YIZMGGNKFAWJJG-BWTHIWHLSA-L HNN SMILES_CANONICAL CACTVS 3.385 "CCc1c(C)c2n3c1C=CC4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@+]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O" HNN SMILES CACTVS 3.385 "CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6[N]7C(=CC=C8C(=C(C)C2=[N+]8[Mn]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O" HNN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C" HNN SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C" # _pdbx_chem_comp_identifier.comp_id HNN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "{3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}manganese(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNN "Create component" 2013-09-27 PDBJ HNN "Initial release" 2014-03-26 RCSB ##