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                    2008-10-14 
_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        ? 
_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 N -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 N -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 N -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   1H2  H  0 1 N N N -28.539 32.279 -4.567  ? ? ? H21   CPO 56  
CPO H31   1H3  H  0 1 N N N -28.368 30.198 -6.646  ? ? ? H31   CPO 57  
CPO H32   2H3  H  0 1 N N N -29.430 31.792 -6.643  ? ? ? H32   CPO 58  
CPO H41   1H4  H  0 1 N N N -31.243 30.577 -6.004  ? ? ? H41   CPO 59  
CPO H42   2H4  H  0 1 N N N -30.219 29.025 -5.718  ? ? ? H42   CPO 60  
CPO H51   1H5  H  0 1 N N N -30.356 30.031 -8.481  ? ? ? H51   CPO 61  
CPO H52   2H5  H  0 1 N N N -31.935 29.526 -7.807  ? ? ? H52   CPO 62  
CPO HN21  1HN2 H  0 0 N N N -26.635 31.165 -5.722  ? ? ? HN21  CPO 63  
CPO H81   1H8  H  0 1 N N N -26.705 29.204 -2.042  ? ? ? H81   CPO 64  
CPO H91   1H9  H  0 1 N N N -27.560 28.070 -4.741  ? ? ? H91   CPO 65  
CPO H92   2H9  H  0 1 N N N -28.428 27.388 -3.184  ? ? ? H92   CPO 66  
CPO H101  1H10 H  0 0 N N N -26.469 26.295 -2.632  ? ? ? H101  CPO 67  
CPO H102  2H10 H  0 0 N N N -25.584 27.026 -4.099  ? ? ? H102  CPO 68  
CPO H111  1H11 H  0 0 N N N -27.014 24.599 -3.723  ? ? ? H111  CPO 69  
CPO H112  2H11 H  0 0 N N N -26.093 25.254 -5.244  ? ? ? H112  CPO 70  
CPO HN31  1HN3 H  0 0 N N N -29.096 29.232 -2.096  ? ? ? HN31  CPO 71  
CPO H121  1H12 H  0 0 N N N -27.830 26.493 -12.147 ? ? ? H121  CPO 72  
CPO H122  2H12 H  0 0 N N N -27.764 26.397 -10.354 ? ? ? H122  CPO 73  
CPO H123  3H12 H  0 0 N N N -26.518 27.330 -11.251 ? ? ? H123  CPO 74  
CPO H141  1H14 H  0 0 N N N -29.603 29.870 -12.262 ? ? ? H141  CPO 75  
CPO H142  2H14 H  0 0 N N N -28.949 28.573 -13.267 ? ? ? H142  CPO 76  
CPO H151  1H15 H  0 0 N N N -26.574 29.359 -12.517 ? ? ? H151  CPO 77  
CPO H152  2H15 H  0 0 N N N -27.380 30.815 -11.871 ? ? ? H152  CPO 78  
CPO H05   H05  H  0 1 N N N -28.407 30.668 -14.127 ? ? ? H05   CPO 79  
CPO H161  1H16 H  0 0 N N N -29.127 29.770 -9.593  ? ? ? H161  CPO 80  
CPO H181  1H18 H  0 0 N N N -29.565 24.839 -2.453  ? ? ? H181  CPO 81  
CPO H201  1H20 H  0 0 N N N -29.541 23.208 -0.875  ? ? ? H201  CPO 82  
CPO H202  2H20 H  0 0 N N N -28.290 21.923 -1.044  ? ? ? H202  CPO 83  
CPO H211  1H21 H  0 0 N N N -30.487 20.815 -0.764  ? ? ? H211  CPO 84  
CPO H212  2H21 H  0 0 N N N -29.967 20.587 -2.455  ? ? ? H212  CPO 85  
CPO H241  1H24 H  0 0 N N N -31.650 23.054 -5.075  ? ? ? H241  CPO 86  
CPO H251  1H25 H  0 0 N N N -34.175 21.331 -5.080  ? ? ? H251  CPO 87  
CPO H252  2H25 H  0 0 N N N -32.674 20.949 -6.059  ? ? ? H252  CPO 88  
CPO H261  1H26 H  0 0 N N N -33.919 23.672 -6.374  ? ? ? H261  CPO 89  
CPO H262  2H26 H  0 0 N N N -34.812 22.267 -7.081  ? ? ? H262  CPO 90  
CPO H271  1H27 H  0 0 N N N -33.461 23.094 -8.762  ? ? ? H271  CPO 91  
CPO H272  2H27 H  0 0 N N N -32.528 21.599 -8.070  ? ? ? H272  CPO 92  
CPO H292  2H29 H  0 0 N N N -30.970 20.755 -9.018  ? ? ? H292  CPO 93  
CPO H311  1H31 H  0 0 N N N -30.291 18.537 -7.779  ? ? ? H311  CPO 94  
CPO H312  2H31 H  0 0 N N N -30.653 19.087 -6.110  ? ? ? H312  CPO 95  
CPO H321  1H32 H  0 0 N N N -27.708 18.837 -6.600  ? ? ? H321  CPO 96  
CPO H322  2H32 H  0 0 N N N -28.562 17.290 -6.850  ? ? ? H322  CPO 97  
CPO H09   H09  H  0 1 N N N -27.902 18.081 -4.541  ? ? ? H09   CPO 98  
CPO H331  1H33 H  0 0 N N N -28.770 20.819 -5.341  ? ? ? H331  CPO 99  
CPO H332  2H33 H  0 0 N N N -29.335 22.302 -6.182  ? ? ? H332  CPO 100 
CPO H333  3H33 H  0 0 N N N -27.761 21.561 -6.628  ? ? ? H333  CPO 101 
CPO HN61  1HN6 H  0 0 N N N -34.258 22.741 -3.727  ? ? ? HN61  CPO 102 
CPO H351  1H35 H  0 0 N N N -34.487 23.863 -1.581  ? ? ? H351  CPO 103 
CPO H352  2H35 H  0 0 N N N -34.389 25.637 -1.849  ? ? ? H352  CPO 104 
CPO H353  3H35 H  0 0 N N N -32.978 24.750 -1.179  ? ? ? H353  CPO 105 
CPO H191  1H19 H  0 0 N N N 0.696   0.645  0.586   ? ? ? H191  CPO 106 
CPO H192  2H19 H  0 0 N N N 0.370   -1.005 0.311   ? ? ? H192  CPO 107 
CPO H193  3H19 H  0 0 N N N 0.352   0.010  -1.058  ? ? ? 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 N 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 N 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 N 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                1.02b 
;InChI=1/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/f/h36-38H;/rC35H53FeN6O13/c1-23(11-17-43)20-30-40-14-5-8-27-33(46)39-28(34(47)38-27)9-6-15-41-32-22-25(3)13-19-49-35(48)29(37-26(4)45)10-7-16-42-31(21-24(2)12-18-44)51-36(50-30,52-32,53-40,54-41)55-42/h20-22,27-29,43-44H,5-19H2,1-4H3,(H,37,45)(H,38,47)(H,39,46)/b23-20+,24-21+,25-22+/t27-,28-,29+/m0/s1/f/h37-39H
;
CPO InChIKey         InChI                1.02b FQIVLXIUJLOKPL-ZHWJMXOLDD 
CPO SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1CCCN2O[Fe]3|45(|O=C(\C=C(/C)CCO)N(CCC[C@@H]6NC(=O)[C@H](CCCN(O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO 
CPO SMILES           CACTVS               3.341 CC(=O)N[CH]1CCCN2O[Fe]3|45(|O=C(C=C(C)CCO)N(CCC[CH]6NC(=O)[CH](CCCN(O3)C(=O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CCO 
CPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC2=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" 1.5.0 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 
# 
