data_CPO # _chem_comp.id CPO _chem_comp.name COPROGEN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H53 Fe N6 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-05-17 _chem_comp.pdbx_modified_date 2009-11-02 _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 821.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CPO _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 ? _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 CPO C1 C1 C 0 1 N N N -29.212 30.563 -3.623 ? ? ? C1 CPO 1 CPO C2 C2 C 0 1 N N S -28.485 31.207 -4.807 ? ? ? C2 CPO 2 CPO C3 C3 C 0 1 N N N -29.144 30.831 -6.191 ? ? ? C3 CPO 3 CPO C4 C4 C 0 1 N N N -30.417 29.924 -6.321 ? ? ? C4 CPO 4 CPO C5 C5 C 0 1 N N N -30.844 29.430 -7.699 ? ? ? C5 CPO 5 CPO N1 N1 N 0 1 N N S -30.461 28.048 -7.831 ? ? ? N1 CPO 6 CPO C6 C6 C 0 1 N N N -29.648 27.664 -8.796 ? ? ? C6 CPO 7 CPO O1 O1 O 0 1 N N N -30.356 30.870 -3.359 ? ? ? O1 CPO 8 CPO N2 N2 N 0 1 N N N -27.153 30.758 -4.970 ? ? ? N2 CPO 9 CPO O2 O2 O 0 1 N N N -30.926 27.129 -6.961 ? ? ? O2 CPO 10 CPO O3 O3 O 0 1 N N N -29.341 26.504 -8.879 ? ? ? O3 CPO 11 CPO C7 C7 C 0 1 N N N -26.493 29.824 -4.208 ? ? ? C7 CPO 12 CPO C8 C8 C 0 1 N N S -27.252 29.127 -2.993 ? ? ? C8 CPO 13 CPO C9 C9 C 0 1 N N N -27.531 27.787 -3.679 ? ? ? C9 CPO 14 CPO C10 C10 C 0 1 N N N -26.521 26.633 -3.678 ? ? ? C10 CPO 15 CPO C11 C11 C 0 1 N N N -26.891 25.371 -4.496 ? ? ? C11 CPO 16 CPO O4 O4 O 0 1 N N N -25.335 29.504 -4.424 ? ? ? O4 CPO 17 CPO N3 N3 N 0 1 N N N -28.565 29.617 -2.851 ? ? ? N3 CPO 18 CPO C12 C12 C 0 1 N N N -27.579 27.041 -11.227 ? ? ? C12 CPO 19 CPO C13 C13 C 0 1 N N N -28.477 28.338 -11.125 ? ? ? C13 CPO 20 CPO C14 C14 C 0 1 N N N -28.733 29.210 -12.396 ? ? ? C14 CPO 21 CPO C15 C15 C 0 1 N N N -27.454 30.011 -12.619 ? ? ? C15 CPO 22 CPO O5 O5 O 0 1 N N N -27.501 30.544 -13.869 ? ? ? O5 CPO 23 CPO C16 C16 C 0 1 N N N -29.074 28.720 -9.842 ? ? ? C16 CPO 24 CPO FE FE FE 0 0 N N N -29.984 25.377 -7.298 ? ? ? FE CPO 25 CPO N4 N4 N 0 1 N N S -28.162 25.299 -5.248 ? ? ? N4 CPO 26 CPO C17 C17 C 0 1 N N N -29.239 24.750 -4.704 ? ? ? C17 CPO 27 CPO C18 C18 C 0 1 N N N -29.199 24.189 -3.234 ? ? ? C18 CPO 28 CPO C19 C19 C 0 1 N N N -28.752 22.976 -2.859 ? ? ? C19 CPO 29 CPO C20 C20 C 0 1 N N N -29.162 22.398 -1.516 ? ? ? C20 CPO 30 CPO C21 C21 C 0 1 N N N -30.284 21.334 -1.712 ? ? ? C21 CPO 31 CPO O6 O6 O 0 1 N N N -31.481 22.022 -2.178 ? ? ? O6 CPO 32 CPO O7 O7 O 0 1 N N N -28.236 25.784 -6.458 ? ? ? O7 CPO 33 CPO O8 O8 O 0 1 N N N -30.333 24.699 -5.391 ? ? ? O8 CPO 34 CPO C23 C23 C 0 1 N N N -31.800 21.527 -3.514 ? ? ? C23 CPO 35 CPO C24 C24 C 0 1 N N R -32.448 22.488 -4.571 ? ? ? C24 CPO 36 CPO C25 C25 C 0 1 N N N -33.299 21.735 -5.609 ? ? ? C25 CPO 37 CPO C26 C26 C 0 1 N N N -33.832 22.643 -6.753 ? ? ? C26 CPO 38 CPO C27 C27 C 0 1 N N N -32.864 22.640 -7.957 ? ? ? C27 CPO 39 CPO N5 N5 N 0 1 N N S -31.716 23.409 -7.941 ? ? ? N5 CPO 40 CPO C28 C28 C 0 1 N N N -30.563 22.866 -8.069 ? ? ? C28 CPO 41 CPO C29 C29 C 0 1 N N N -30.419 21.284 -8.254 ? ? ? C29 CPO 42 CPO C30 C30 C 0 1 N N N -29.456 20.540 -7.292 ? ? ? C30 CPO 43 CPO C31 C31 C 0 1 N N N -29.884 19.052 -6.896 ? ? ? C31 CPO 44 CPO C32 C32 C 0 1 N N N -28.625 18.276 -6.367 ? ? ? C32 CPO 45 CPO O9 O9 O 0 1 N N N -28.763 18.116 -4.941 ? ? ? O9 CPO 46 CPO O10 O10 O 0 1 N N N -31.548 20.335 -3.819 ? ? ? O10 CPO 47 CPO O11 O11 O 0 1 N N N -31.796 24.752 -7.796 ? ? ? O11 CPO 48 CPO O12 O12 O 0 1 N N N -29.564 23.577 -8.057 ? ? ? O12 CPO 49 CPO C33 C33 C 0 1 N N N -28.791 21.354 -6.302 ? ? ? C33 CPO 50 CPO N6 N6 N 0 1 N N N -33.382 23.205 -3.859 ? ? ? N6 CPO 51 CPO C34 C34 C 0 1 N N N -33.303 24.447 -3.305 ? ? ? C34 CPO 52 CPO O13 O13 O 0 1 N N N -32.792 25.420 -3.976 ? ? ? O13 CPO 53 CPO C35 C35 C 0 1 N N N -33.827 24.692 -1.876 ? ? ? C35 CPO 54 CPO "CJ'" "C19'" C 0 1 N N N ? ? ? ? ? ? "CJ'" CPO 55 CPO H21 H21 H 0 1 N N N -28.539 32.279 -4.567 ? ? ? H21 CPO 56 CPO H31 H31 H 0 1 N N N -29.430 31.792 -6.643 ? ? ? H31 CPO 57 CPO H32 H32 H 0 1 N N N -28.357 30.302 -6.749 ? ? ? H32 CPO 58 CPO H41 H41 H 0 1 N N N -30.219 29.025 -5.718 ? ? ? H41 CPO 59 CPO H42 H42 H 0 1 N N N -31.259 30.515 -5.930 ? ? ? H42 CPO 60 CPO H51 H51 H 0 1 N N N -31.935 29.526 -7.807 ? ? ? H51 CPO 61 CPO H52 H52 H 0 1 N N N -30.350 30.029 -8.478 ? ? ? H52 CPO 62 CPO HN21 HN21 H 0 0 N N N -26.635 31.165 -5.722 ? ? ? HN21 CPO 63 CPO H81 H81 H 0 1 N N N -26.705 29.204 -2.042 ? ? ? H81 CPO 64 CPO H91 H91 H 0 1 N N N -28.428 27.388 -3.184 ? ? ? H91 CPO 65 CPO H92 H92 H 0 1 N N N -27.692 28.031 -4.739 ? ? ? H92 CPO 66 CPO H101 H101 H 0 0 N N N -25.584 27.026 -4.099 ? ? ? H101 CPO 67 CPO H102 H102 H 0 0 N N N -26.398 26.314 -2.632 ? ? ? H102 CPO 68 CPO H111 H111 H 0 0 N N N -26.093 25.254 -5.244 ? ? ? H111 CPO 69 CPO H112 H112 H 0 0 N N N -26.923 24.543 -3.772 ? ? ? H112 CPO 70 CPO HN31 HN31 H 0 0 N N N -29.096 29.232 -2.096 ? ? ? HN31 CPO 71 CPO H121 H121 H 0 0 N N N -27.513 26.561 -10.239 ? ? ? H121 CPO 72 CPO H122 H122 H 0 0 N N N -28.028 26.340 -11.946 ? ? ? H122 CPO 73 CPO H123 H123 H 0 0 N N N -26.571 27.319 -11.567 ? ? ? H123 CPO 74 CPO H141 H141 H 0 0 N N N -28.949 28.573 -13.267 ? ? ? H141 CPO 75 CPO H142 H142 H 0 0 N N N -29.590 29.882 -12.240 ? ? ? H142 CPO 76 CPO H151 H151 H 0 0 N N N -27.380 30.815 -11.871 ? ? ? H151 CPO 77 CPO H152 H152 H 0 0 N N N -26.578 29.352 -12.525 ? ? ? H152 CPO 78 CPO H05 H05 H 0 1 N N N -26.712 31.048 -14.029 ? ? ? H05 CPO 79 CPO H161 H161 H 0 0 N N N -29.127 29.770 -9.593 ? ? ? H161 CPO 80 CPO H181 H181 H 0 0 N N N -29.565 24.839 -2.453 ? ? ? H181 CPO 81 CPO H201 H201 H 0 0 N N N -28.290 21.923 -1.044 ? ? ? H201 CPO 82 CPO H202 H202 H 0 0 N N N -29.537 23.207 -0.872 ? ? ? H202 CPO 83 CPO H211 H211 H 0 0 N N N -29.967 20.587 -2.455 ? ? ? H211 CPO 84 CPO H212 H212 H 0 0 N N N -30.490 20.826 -0.759 ? ? ? H212 CPO 85 CPO H241 H241 H 0 0 N N N -31.650 23.054 -5.075 ? ? ? H241 CPO 86 CPO H251 H251 H 0 0 N N N -32.674 20.949 -6.059 ? ? ? H251 CPO 87 CPO H252 H252 H 0 0 N N N -34.164 21.296 -5.089 ? ? ? H252 CPO 88 CPO H261 H261 H 0 0 N N N -34.812 22.267 -7.081 ? ? ? H261 CPO 89 CPO H262 H262 H 0 0 N N N -33.931 23.672 -6.376 ? ? ? H262 CPO 90 CPO H271 H271 H 0 0 N N N -32.528 21.599 -8.070 ? ? ? H271 CPO 91 CPO H272 H272 H 0 0 N N N -33.452 22.994 -8.817 ? ? ? H272 CPO 92 CPO H292 H292 H 0 0 N N N -30.970 20.755 -9.018 ? ? ? H292 CPO 93 CPO H311 H311 H 0 0 N N N -30.653 19.087 -6.110 ? ? ? H311 CPO 94 CPO H312 H312 H 0 0 N N N -30.289 18.538 -7.780 ? ? ? H312 CPO 95 CPO H321 H321 H 0 0 N N N -28.562 17.290 -6.850 ? ? ? H321 CPO 96 CPO H322 H322 H 0 0 N N N -27.711 18.845 -6.594 ? ? ? H322 CPO 97 CPO H09 H09 H 0 1 N N N -28.010 17.648 -4.600 ? ? ? H09 CPO 98 CPO H331 H331 H 0 0 N N N -28.139 20.720 -5.683 ? ? ? H331 CPO 99 CPO H332 H332 H 0 0 N N N -28.185 22.121 -6.806 ? ? ? H332 CPO 100 CPO H333 H333 H 0 0 N N N -29.542 21.841 -5.663 ? ? ? H333 CPO 101 CPO HN61 HN61 H 0 0 N N N -34.258 22.741 -3.727 ? ? ? HN61 CPO 102 CPO H351 H351 H 0 0 N N N -33.680 25.748 -1.607 ? ? ? H351 CPO 103 CPO H352 H352 H 0 0 N N N -34.899 24.449 -1.832 ? ? ? H352 CPO 104 CPO H353 H353 H 0 0 N N N -33.277 24.054 -1.169 ? ? ? H353 CPO 105 CPO H191 H191 H 0 0 N N N ? ? ? ? ? ? H191 CPO 106 CPO H192 H192 H 0 0 N N N ? ? ? ? ? ? H192 CPO 107 CPO H193 H193 H 0 0 N N N ? ? ? ? ? ? H193 CPO 108 # # 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 CPO C1 C2 SING N N 1 CPO C1 O1 DOUB N N 2 CPO C1 N3 SING N N 3 CPO C2 C3 SING N N 4 CPO C2 N2 SING N N 5 CPO C2 H21 SING N N 6 CPO C3 C4 SING N N 7 CPO C3 H31 SING N N 8 CPO C3 H32 SING N N 9 CPO C4 C5 SING N N 10 CPO C4 H41 SING N N 11 CPO C4 H42 SING N N 12 CPO C5 N1 SING N N 13 CPO C5 H51 SING N N 14 CPO C5 H52 SING N N 15 CPO N1 C6 SING N N 16 CPO N1 O2 SING N N 17 CPO C6 O3 DOUB N N 18 CPO C6 C16 SING N N 19 CPO N2 C7 SING N N 20 CPO N2 HN21 SING N N 21 CPO O2 FE SING N N 22 CPO O3 FE SING N N 23 CPO C7 C8 SING N N 24 CPO C7 O4 DOUB N N 25 CPO C8 C9 SING N N 26 CPO C8 N3 SING N N 27 CPO C8 H81 SING N N 28 CPO C9 C10 SING N N 29 CPO C9 H91 SING N N 30 CPO C9 H92 SING N N 31 CPO C10 C11 SING N N 32 CPO C10 H101 SING N N 33 CPO C10 H102 SING N N 34 CPO C11 N4 SING N N 35 CPO C11 H111 SING N N 36 CPO C11 H112 SING N N 37 CPO N3 HN31 SING N N 38 CPO C12 C13 SING N N 39 CPO C12 H121 SING N N 40 CPO C12 H122 SING N N 41 CPO C12 H123 SING N N 42 CPO C13 C14 SING N N 43 CPO C13 C16 DOUB N E 44 CPO C14 C15 SING N N 45 CPO C14 H141 SING N N 46 CPO C14 H142 SING N N 47 CPO C15 O5 SING N N 48 CPO C15 H151 SING N N 49 CPO C15 H152 SING N N 50 CPO O5 H05 SING N N 51 CPO C16 H161 SING N N 52 CPO FE O7 SING N N 53 CPO FE O8 SING N N 54 CPO FE O11 SING N N 55 CPO FE O12 SING N N 56 CPO N4 C17 SING N N 57 CPO N4 O7 SING N N 58 CPO C17 C18 SING N N 59 CPO C17 O8 DOUB N N 60 CPO C18 C19 DOUB N E 61 CPO C18 H181 SING N N 62 CPO C19 C20 SING N N 63 CPO C19 "CJ'" SING N N 64 CPO C20 C21 SING N N 65 CPO C20 H201 SING N N 66 CPO C20 H202 SING N N 67 CPO C21 O6 SING N N 68 CPO C21 H211 SING N N 69 CPO C21 H212 SING N N 70 CPO O6 C23 SING N N 71 CPO C23 C24 SING N N 72 CPO C23 O10 DOUB N N 73 CPO C24 C25 SING N N 74 CPO C24 N6 SING N N 75 CPO C24 H241 SING N N 76 CPO C25 C26 SING N N 77 CPO C25 H251 SING N N 78 CPO C25 H252 SING N N 79 CPO C26 C27 SING N N 80 CPO C26 H261 SING N N 81 CPO C26 H262 SING N N 82 CPO C27 N5 SING N N 83 CPO C27 H271 SING N N 84 CPO C27 H272 SING N N 85 CPO N5 C28 SING N N 86 CPO N5 O11 SING N N 87 CPO C28 C29 SING N N 88 CPO C28 O12 DOUB N N 89 CPO C29 C30 DOUB N E 90 CPO C29 H292 SING N N 91 CPO C30 C31 SING N N 92 CPO C30 C33 SING N N 93 CPO C31 C32 SING N N 94 CPO C31 H311 SING N N 95 CPO C31 H312 SING N N 96 CPO C32 O9 SING N N 97 CPO C32 H321 SING N N 98 CPO C32 H322 SING N N 99 CPO O9 H09 SING N N 100 CPO C33 H331 SING N N 101 CPO C33 H332 SING N N 102 CPO C33 H333 SING N N 103 CPO N6 C34 SING N N 104 CPO N6 HN61 SING N N 105 CPO C34 O13 DOUB N N 106 CPO C34 C35 SING N N 107 CPO C35 H351 SING N N 108 CPO C35 H352 SING N N 109 CPO C35 H353 SING N N 110 CPO "CJ'" H191 SING N N 111 CPO "CJ'" H192 SING N N 112 CPO "CJ'" H193 SING N N 113 # # 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 CPO InChI InChI 1.02 "InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29+;/m0./s1" CPO InChIKey InChI 1.02 FQIVLXIUJLOKPL-FMHWUFKWSA-N CPO SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(\C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO" CPO SMILES CACTVS 3.352 "CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CCO" CPO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C)C=C(C)CCO" CPO SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO" ##