data_6CO
#

_chem_comp.id                                   6CO
_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-)](phenyl)iron"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C40 H37 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                       693.591
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6CO
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       5IKS
_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
6CO  C4   C1   C   0  1  Y  N  N  -0.711  -1.278  -19.797  ?  ?  ?  C4   6CO   1  
6CO  C5   C2   C   0  1  Y  N  N  -0.622  -0.455  -18.682  ?  ?  ?  C5   6CO   2  
6CO  C6   C3   C   0  1  Y  N  N  -0.725  -0.973  -17.403  ?  ?  ?  C6   6CO   3  
6CO  CAB  C4   C   0  1  N  N  N  -3.842   1.440  -13.399  ?  ?  ?  CAB  6CO   4  
6CO  CAC  C5   C   0  1  N  N  N   3.704   0.001  -14.774  ?  ?  ?  CAC  6CO   5  
6CO  C2   C6   C   0  1  Y  N  N  -1.037  -3.162  -18.334  ?  ?  ?  C2   6CO   6  
6CO  CAA  C7   C   0  1  N  N  N  -3.457  -7.793  -17.316  ?  ?  ?  CAA  6CO   7  
6CO  O2D  O1   O   0  1  N  N  N   3.355  -8.299  -20.276  ?  ?  ?  O2D  6CO   8  
6CO  CGD  C8   C   0  1  N  N  N   2.190  -8.102  -19.863  ?  ?  ?  CGD  6CO   9  
6CO  O1D  O2   O   0  1  N  N  N   1.265  -8.805  -20.320  ?  ?  ?  O1D  6CO  10  
6CO  CBD  C9   C   0  1  N  N  N   1.898  -6.999  -18.872  ?  ?  ?  CBD  6CO  11  
6CO  CAD  C10  C   0  1  N  N  N   1.949  -7.430  -17.402  ?  ?  ?  CAD  6CO  12  
6CO  C3D  C11  C   0  1  N  N  N   1.660  -6.096  -16.815  ?  ?  ?  C3D  6CO  13  
6CO  C2D  C12  C   0  1  N  N  N   2.654  -5.053  -16.556  ?  ?  ?  C2D  6CO  14  
6CO  CMD  C13  C   0  1  N  N  N   4.142  -5.106  -16.715  ?  ?  ?  CMD  6CO  15  
6CO  C4D  C14  C   0  1  N  N  N   0.339  -5.517  -16.500  ?  ?  ?  C4D  6CO  16  
6CO  CHA  C15  C   0  1  N  N  N  -0.882  -6.256  -16.677  ?  ?  ?  CHA  6CO  17  
6CO  ND   N1   N   0  1  N  N  R   0.457  -4.277  -16.068  ?  ?  ?  ND   6CO  18  
6CO  C1D  C16  C   0  1  N  N  N   1.855  -3.931  -16.086  ?  ?  ?  C1D  6CO  19  
6CO  CHD  C17  C   0  1  N  N  N   2.416  -2.628  -15.719  ?  ?  ?  CHD  6CO  20  
6CO  FE   FE1  FE  0  0  N  N  N  -1.095  -3.011  -15.472  ?  ?  ?  FE   6CO  21  
6CO  NB   N2   N   0  1  Y  N  N  -2.659  -1.758  -14.915  ?  ?  ?  NB   6CO  22  
6CO  C4B  C18  C   0  1  Y  N  N  -2.497  -0.486  -14.247  ?  ?  ?  C4B  6CO  23  
6CO  C3B  C19  C   0  1  Y  N  N  -3.769   0.096  -13.951  ?  ?  ?  C3B  6CO  24  
6CO  CBB  C20  C   0  1  N  N  N  -4.727   2.258  -13.814  ?  ?  ?  CBB  6CO  25  
6CO  C2B  C21  C   0  1  Y  N  N  -4.748  -0.848  -14.507  ?  ?  ?  C2B  6CO  26  
6CO  CMB  C22  C   0  1  N  N  N  -6.234  -0.695  -14.489  ?  ?  ?  CMB  6CO  27  
6CO  C1B  C23  C   0  1  Y  N  N  -3.958  -1.961  -15.071  ?  ?  ?  C1B  6CO  28  
6CO  CHB  C24  C   0  1  N  N  N  -4.603  -3.111  -15.666  ?  ?  ?  CHB  6CO  29  
6CO  NC   N3   N   0  1  N  N  N   0.292  -1.524  -14.918  ?  ?  ?  NC   6CO  30  
6CO  C4C  C25  C   0  1  N  N  N   1.612  -1.565  -15.153  ?  ?  ?  C4C  6CO  31  
6CO  C3C  C26  C   0  1  N  N  N   2.280  -0.344  -14.675  ?  ?  ?  C3C  6CO  32  
6CO  CBC  C27  C   0  1  N  N  N   4.126   1.230  -14.610  ?  ?  ?  CBC  6CO  33  
6CO  C2C  C28  C   0  1  N  N  N   1.205   0.485  -14.176  ?  ?  ?  C2C  6CO  34  
6CO  CMC  C29  C   0  1  N  N  N   1.265   1.848  -13.562  ?  ?  ?  CMC  6CO  35  
6CO  C1C  C30  C   0  1  N  N  N   0.021  -0.340  -14.369  ?  ?  ?  C1C  6CO  36  
6CO  CHC  C31  C   0  1  N  N  N  -1.254   0.222  -13.979  ?  ?  ?  CHC  6CO  37  
6CO  NA   N4   N   0  1  N  N  N  -2.509  -4.428  -16.060  ?  ?  ?  NA   6CO  38  
6CO  C1A  C32  C   0  1  N  N  N  -2.172  -5.635  -16.490  ?  ?  ?  C1A  6CO  39  
6CO  C4A  C33  C   0  1  N  N  N  -3.833  -4.271  -16.078  ?  ?  ?  C4A  6CO  40  
6CO  C3A  C34  C   0  1  N  N  N  -4.495  -5.498  -16.539  ?  ?  ?  C3A  6CO  41  
6CO  CMA  C35  C   0  1  N  N  N  -5.969  -5.757  -16.699  ?  ?  ?  CMA  6CO  42  
6CO  C2A  C36  C   0  1  N  N  N  -3.375  -6.387  -16.835  ?  ?  ?  C2A  6CO  43  
6CO  CBA  C37  C   0  1  N  N  N  -4.020  -8.579  -16.139  ?  ?  ?  CBA  6CO  44  
6CO  CGA  C38  C   0  1  N  N  N  -3.070  -8.717  -14.961  ?  ?  ?  CGA  6CO  45  
6CO  O1A  O3   O   0  1  N  N  N  -3.464  -8.457  -13.799  ?  ?  ?  O1A  6CO  46  
6CO  O2A  O4   O   0  1  N  N  N  -1.893  -9.113  -15.130  ?  ?  ?  O2A  6CO  47  
6CO  C1   C39  C   0  1  Y  N  N  -0.946  -2.347  -17.194  ?  ?  ?  C1   6CO  48  
6CO  C3   C40  C   0  1  Y  N  N  -0.927  -2.637  -19.611  ?  ?  ?  C3   6CO  49  
6CO  H1   H1   H   0  1  N  N  N  -0.614  -0.868  -20.792  ?  ?  ?  H1   6CO  50  
6CO  H2   H2   H   0  1  N  N  N  -0.470   0.606  -18.815  ?  ?  ?  H2   6CO  51  
6CO  H3   H3   H   0  1  N  N  N  -0.634  -0.313  -16.553  ?  ?  ?  H3   6CO  52  
6CO  H4   H4   H   0  1  N  N  N  -3.143   1.746  -12.634  ?  ?  ?  H4   6CO  53  
6CO  H5   H5   H   0  1  N  N  N   4.421  -0.778  -14.987  ?  ?  ?  H5   6CO  54  
6CO  H6   H6   H   0  1  N  N  N  -1.197  -4.223  -18.212  ?  ?  ?  H6   6CO  55  
6CO  H7   H7   H   0  1  N  N  N  -4.127  -7.866  -18.186  ?  ?  ?  H7   6CO  56  
6CO  H8   H8   H   0  1  N  N  N  -2.459  -8.167  -17.589  ?  ?  ?  H8   6CO  57  
6CO  H9   H9   H   0  1  N  N  N   3.350  -9.001  -20.916  ?  ?  ?  H9   6CO  58  
6CO  H10  H10  H   0  1  N  N  N   2.639  -6.200  -19.021  ?  ?  ?  H10  6CO  59  
6CO  H11  H11  H   0  1  N  N  N   0.891  -6.609  -19.080  ?  ?  ?  H11  6CO  60  
6CO  H12  H12  H   0  1  N  N  N   1.179  -8.175  -17.154  ?  ?  ?  H12  6CO  61  
6CO  H13  H13  H   0  1  N  N  N   2.938  -7.814  -17.110  ?  ?  ?  H13  6CO  62  
6CO  H14  H14  H   0  1  N  N  N   4.577  -4.137  -16.428  ?  ?  ?  H14  6CO  63  
6CO  H15  H15  H   0  1  N  N  N   4.552  -5.897  -16.070  ?  ?  ?  H15  6CO  64  
6CO  H16  H16  H   0  1  N  N  N   4.391  -5.323  -17.764  ?  ?  ?  H16  6CO  65  
6CO  H17  H17  H   0  1  N  N  N  -0.833  -7.298  -16.956  ?  ?  ?  H17  6CO  66  
6CO  H18  H18  H   0  1  N  N  N   3.470  -2.454  -15.877  ?  ?  ?  H18  6CO  67  
6CO  H19  H19  H   0  1  N  N  N  -4.777   3.255  -13.401  ?  ?  ?  H19  6CO  68  
6CO  H20  H20  H   0  1  N  N  N  -5.427   1.954  -14.579  ?  ?  ?  H20  6CO  69  
6CO  H21  H21  H   0  1  N  N  N  -6.639  -1.150  -13.573  ?  ?  ?  H21  6CO  70  
6CO  H22  H22  H   0  1  N  N  N  -6.493   0.374  -14.512  ?  ?  ?  H22  6CO  71  
6CO  H23  H23  H   0  1  N  N  N  -6.665  -1.196  -15.369  ?  ?  ?  H23  6CO  72  
6CO  H24  H24  H   0  1  N  N  N  -5.674  -3.107  -15.806  ?  ?  ?  H24  6CO  73  
6CO  H25  H25  H   0  1  N  N  N   5.180   1.454  -14.689  ?  ?  ?  H25  6CO  74  
6CO  H26  H26  H   0  1  N  N  N   3.420   2.019  -14.396  ?  ?  ?  H26  6CO  75  
6CO  H27  H27  H   0  1  N  N  N   0.249   2.177  -13.298  ?  ?  ?  H27  6CO  76  
6CO  H28  H28  H   0  1  N  N  N   1.887   1.815  -12.655  ?  ?  ?  H28  6CO  77  
6CO  H29  H29  H   0  1  N  N  N   1.703   2.555  -14.282  ?  ?  ?  H29  6CO  78  
6CO  H30  H30  H   0  1  N  N  N  -1.284   1.180  -13.482  ?  ?  ?  H30  6CO  79  
6CO  H31  H31  H   0  1  N  N  N  -6.535  -4.869  -16.381  ?  ?  ?  H31  6CO  80  
6CO  H32  H32  H   0  1  N  N  N  -6.191  -5.974  -17.754  ?  ?  ?  H32  6CO  81  
6CO  H33  H33  H   0  1  N  N  N  -6.259  -6.618  -16.079  ?  ?  ?  H33  6CO  82  
6CO  H34  H34  H   0  1  N  N  N  -4.930  -8.069  -15.789  ?  ?  ?  H34  6CO  83  
6CO  H35  H35  H   0  1  N  N  N  -4.278  -9.588  -16.492  ?  ?  ?  H35  6CO  84  
6CO  H36  H36  H   0  1  N  N  N  -2.758  -8.612  -13.183  ?  ?  ?  H36  6CO  85  
6CO  H37  H37  H   0  1  N  N  N  -1.010  -3.289  -20.468  ?  ?  ?  H37  6CO  86  
#   #
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
6CO  O1D  CGD  DOUB  N  N   1  
6CO  O2D  CGD  SING  N  N   2  
6CO  CGD  CBD  SING  N  N   3  
6CO  C4   C3   DOUB  Y  N   4  
6CO  C4   C5   SING  Y  N   5  
6CO  C3   C2   SING  Y  N   6  
6CO  CBD  CAD  SING  N  N   7  
6CO  C5   C6   DOUB  Y  N   8  
6CO  C2   C1   DOUB  Y  N   9  
6CO  C6   C1   SING  Y  N  10  
6CO  CAD  C3D  SING  N  N  11  
6CO  CAA  C2A  SING  N  N  12  
6CO  CAA  CBA  SING  N  N  13  
6CO  C1   FE   SING  N  N  14  
6CO  C2A  C3A  DOUB  N  N  15  
6CO  C2A  C1A  SING  N  N  16  
6CO  C3D  C2D  DOUB  N  N  17  
6CO  C3D  C4D  SING  N  N  18  
6CO  CMD  C2D  SING  N  N  19  
6CO  CMA  C3A  SING  N  N  20  
6CO  CHA  C4D  DOUB  N  N  21  
6CO  CHA  C1A  SING  N  N  22  
6CO  C2D  C1D  SING  N  N  23  
6CO  C3A  C4A  SING  N  N  24  
6CO  C4D  ND   SING  N  N  25  
6CO  C1A  NA   DOUB  N  N  26  
6CO  CBA  CGA  SING  N  N  27  
6CO  C1D  ND   SING  N  N  28  
6CO  C1D  CHD  DOUB  N  N  29  
6CO  C4A  NA   SING  N  N  30  
6CO  C4A  CHB  DOUB  N  N  31  
6CO  ND   FE   SING  N  N  32  
6CO  NA   FE   SING  N  N  33  
6CO  CHD  C4C  SING  N  N  34  
6CO  CHB  C1B  SING  N  N  35  
6CO  FE   NC   SING  N  N  36  
6CO  FE   NB   SING  N  N  37  
6CO  C4C  NC   DOUB  N  N  38  
6CO  C4C  C3C  SING  N  N  39  
6CO  O2A  CGA  DOUB  N  N  40  
6CO  C1B  NB   SING  Y  N  41  
6CO  C1B  C2B  DOUB  Y  N  42  
6CO  CGA  O1A  SING  N  N  43  
6CO  NC   C1C  SING  N  N  44  
6CO  NB   C4B  SING  Y  N  45  
6CO  CAC  C3C  SING  N  N  46  
6CO  CAC  CBC  DOUB  N  N  47  
6CO  C3C  C2C  DOUB  N  N  48  
6CO  C2B  CMB  SING  N  N  49  
6CO  C2B  C3B  SING  Y  N  50  
6CO  C1C  C2C  SING  N  N  51  
6CO  C1C  CHC  DOUB  N  N  52  
6CO  C4B  CHC  SING  N  N  53  
6CO  C4B  C3B  DOUB  Y  N  54  
6CO  C2C  CMC  SING  N  N  55  
6CO  C3B  CAB  SING  N  N  56  
6CO  CBB  CAB  DOUB  N  N  57  
6CO  C4   H1   SING  N  N  58  
6CO  C5   H2   SING  N  N  59  
6CO  C6   H3   SING  N  N  60  
6CO  CAB  H4   SING  N  N  61  
6CO  CAC  H5   SING  N  N  62  
6CO  C2   H6   SING  N  N  63  
6CO  CAA  H7   SING  N  N  64  
6CO  CAA  H8   SING  N  N  65  
6CO  O2D  H9   SING  N  N  66  
6CO  CBD  H10  SING  N  N  67  
6CO  CBD  H11  SING  N  N  68  
6CO  CAD  H12  SING  N  N  69  
6CO  CAD  H13  SING  N  N  70  
6CO  CMD  H14  SING  N  N  71  
6CO  CMD  H15  SING  N  N  72  
6CO  CMD  H16  SING  N  N  73  
6CO  CHA  H17  SING  N  N  74  
6CO  CHD  H18  SING  N  N  75  
6CO  CBB  H19  SING  N  N  76  
6CO  CBB  H20  SING  N  N  77  
6CO  CMB  H21  SING  N  N  78  
6CO  CMB  H22  SING  N  N  79  
6CO  CMB  H23  SING  N  N  80  
6CO  CHB  H24  SING  N  N  81  
6CO  CBC  H25  SING  N  N  82  
6CO  CBC  H26  SING  N  N  83  
6CO  CMC  H27  SING  N  N  84  
6CO  CMC  H28  SING  N  N  85  
6CO  CMC  H29  SING  N  N  86  
6CO  CHC  H30  SING  N  N  87  
6CO  CMA  H31  SING  N  N  88  
6CO  CMA  H32  SING  N  N  89  
6CO  CMA  H33  SING  N  N  90  
6CO  CBA  H34  SING  N  N  91  
6CO  CBA  H35  SING  N  N  92  
6CO  O1A  H36  SING  N  N  93  
6CO  C3   H37  SING  N  N  94  
#   #
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
6CO  SMILES            ACDLabs               12.01  "c1ccc(cc1)[Fe]357N2C=8C(CCC(O)=O)=C(C2=CC4=N3C(C(=C4\C=C)C)=Cc6n5c(c(c6\C=C)C)C=C9N7=C(C=8)C(CCC(O)=O)=C9C)C"  
6CO  InChI             InChI                 1.03   "InChI=1S/C34H34N4O4.C6H5.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;1-2-4-6-5-3-1;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1-5H;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;"  
6CO  InChIKey          InChI                 1.03   JQRFCQNWEWEPHL-HXFTUNQESA-L  
6CO  SMILES_CANONICAL  CACTVS                3.385  "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccccc7"  
6CO  SMILES            CACTVS                3.385  "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccccc7"  
6CO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)c9ccccc9)C=C)C"  
6CO  SMILES            "OpenEye OEToolkits"  2.0.5  "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)c9ccccc9)C=C)C"  
#
_pdbx_chem_comp_identifier.comp_id          6CO
_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'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)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
6CO  "Create component"    2016-03-14  RCSB  
6CO  "Other modification"  2016-06-02  RCSB  
6CO  "Initial release"     2016-09-21  RCSB  
##
