data_CV0
#

_chem_comp.id                                   CV0
_chem_comp.name                                 "MESOPORPHYRIN IX CONTAINING Rh"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H36 N4 O4 Rh"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-17
_chem_comp.pdbx_modified_date                   2020-03-13
_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                       667.580
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CV0
_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       6K24
_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
CV0  O1A  O1   O   0  1  N  N  N  -4.153  -6.856  19.853  ?  ?  ?  O1A  CV0   1  
CV0  CGA  C1   C   0  1  N  N  N  -3.769  -6.977  18.676  ?  ?  ?  CGA  CV0   2  
CV0  O2A  O2   O   0  1  N  N  N  -3.862  -8.145  18.041  ?  ?  ?  O2A  CV0   3  
CV0  CBA  C2   C   0  1  N  N  N  -3.177  -5.794  17.934  ?  ?  ?  CBA  CV0   4  
CV0  CAA  C3   C   0  1  N  N  N  -2.832  -6.087  16.461  ?  ?  ?  CAA  CV0   5  
CV0  C2A  C4   C   0  1  N  N  N  -2.031  -4.955  15.841  ?  ?  ?  C2A  CV0   6  
CV0  C1A  C5   C   0  1  N  N  N  -2.532  -3.752  15.296  ?  ?  ?  C1A  CV0   7  
CV0  CHA  C6   C   0  1  N  N  N  -3.960  -3.408  15.251  ?  ?  ?  CHA  CV0   8  
CV0  C3A  C7   C   0  1  N  N  N  -0.658  -4.881  15.682  ?  ?  ?  C3A  CV0   9  
CV0  CMA  C8   C   0  1  N  N  N   0.387  -5.893  16.120  ?  ?  ?  CMA  CV0  10  
CV0  C4A  C9   C   0  1  N  N  N  -0.408  -3.638  15.065  ?  ?  ?  C4A  CV0  11  
CV0  CHB  C10  C   0  1  N  N  N   0.943  -3.160  14.747  ?  ?  ?  CHB  CV0  12  
CV0  C1B  C11  C   0  1  Y  N  N   1.378  -1.895  14.092  ?  ?  ?  C1B  CV0  13  
CV0  C2B  C12  C   0  1  Y  N  N   2.685  -1.594  13.837  ?  ?  ?  C2B  CV0  14  
CV0  CMB  C13  C   0  1  N  N  N   3.932  -2.390  14.129  ?  ?  ?  CMB  CV0  15  
CV0  C3B  C14  C   0  1  Y  N  N   2.526  -0.349  13.260  ?  ?  ?  C3B  CV0  16  
CV0  CAB  C15  C   0  1  N  N  N   3.615   0.539  12.728  ?  ?  ?  CAB  CV0  17  
CV0  CBB  C16  C   0  1  N  N  N   4.461  -0.192  11.742  ?  ?  ?  CBB  CV0  18  
CV0  NB   N1   N   0  1  Y  N  N   0.444  -1.038  13.712  ?  ?  ?  NB   CV0  19  
CV0  NA   N2   N   0  1  N  N  N  -1.535  -2.989  14.863  ?  ?  ?  NA   CV0  20  
CV0  RH   RH1  RH  0  0  N  N  N  -1.631  -1.075  13.962  ?  ?  ?  RH   CV0  21  
CV0  ND   N3   N   0  1  N  N  S  -3.708  -1.132  14.192  ?  ?  ?  ND   CV0  22  
CV0  C4D  C17  C   0  1  N  N  N  -4.453  -2.139  14.713  ?  ?  ?  C4D  CV0  23  
CV0  C3D  C18  C   0  1  N  N  N  -5.807  -1.788  14.709  ?  ?  ?  C3D  CV0  24  
CV0  CAD  C19  C   0  1  N  N  N  -7.003  -2.562  15.160  ?  ?  ?  CAD  CV0  25  
CV0  CBD  C20  C   0  1  N  N  N  -7.464  -3.362  13.937  ?  ?  ?  CBD  CV0  26  
CV0  CGD  C21  C   0  1  N  N  N  -8.667  -4.248  14.266  ?  ?  ?  CGD  CV0  27  
CV0  O1D  O3   O   0  1  N  N  N  -8.726  -4.980  15.381  ?  ?  ?  O1D  CV0  28  
CV0  O2D  O4   O   0  1  N  N  N  -9.617  -4.254  13.508  ?  ?  ?  O2D  CV0  29  
CV0  NC   N4   N   0  1  N  N  N  -1.730   0.837  13.044  ?  ?  ?  NC   CV0  30  
CV0  C1C  C22  C   0  1  N  N  N  -0.731   1.561  12.590  ?  ?  ?  C1C  CV0  31  
CV0  CHC  C23  C   0  1  N  N  N   0.665   1.187  12.631  ?  ?  ?  CHC  CV0  32  
CV0  C4B  C24  C   0  1  Y  N  N   1.168  -0.051  13.228  ?  ?  ?  C4B  CV0  33  
CV0  C2C  C25  C   0  1  N  N  N  -1.189   2.754  12.029  ?  ?  ?  C2C  CV0  34  
CV0  CMC  C26  C   0  1  N  N  N  -0.389   3.900  11.384  ?  ?  ?  CMC  CV0  35  
CV0  C3C  C27  C   0  1  N  N  N  -2.568   2.693  12.205  ?  ?  ?  C3C  CV0  36  
CV0  CAC  C28  C   0  1  N  N  N  -3.546   3.757  11.851  ?  ?  ?  CAC  CV0  37  
CV0  CBC  C29  C   0  1  N  N  N  -4.129   3.672  10.506  ?  ?  ?  CBC  CV0  38  
CV0  C4C  C30  C   0  1  N  N  N  -2.845   1.502  12.817  ?  ?  ?  C4C  CV0  39  
CV0  CHD  C31  C   0  1  N  N  N  -4.211   1.096  13.194  ?  ?  ?  CHD  CV0  40  
CV0  C1D  C32  C   0  1  N  N  N  -4.542  -0.179  13.805  ?  ?  ?  C1D  CV0  41  
CV0  C2D  C33  C   0  1  N  N  N  -5.845  -0.545  14.118  ?  ?  ?  C2D  CV0  42  
CV0  CMD  C34  C   0  1  N  N  N  -7.075   0.290  13.889  ?  ?  ?  CMD  CV0  43  
CV0  H1   H1   H   0  1  N  N  N  -4.490  -7.688  20.164  ?  ?  ?  H1   CV0  44  
CV0  H2   H2   H   0  1  N  N  N  -2.256  -5.488  18.451  ?  ?  ?  H2   CV0  45  
CV0  H3   H3   H   0  1  N  N  N  -3.904  -4.969  17.961  ?  ?  ?  H3   CV0  46  
CV0  H4   H4   H   0  1  N  N  N  -3.766  -6.216  15.894  ?  ?  ?  H4   CV0  47  
CV0  H5   H5   H   0  1  N  N  N  -2.241  -7.013  16.410  ?  ?  ?  H5   CV0  48  
CV0  H6   H6   H   0  1  N  N  N  -4.676  -4.122  15.631  ?  ?  ?  H6   CV0  49  
CV0  H7   H7   H   0  1  N  N  N  -0.112  -6.765  16.569  ?  ?  ?  H7   CV0  50  
CV0  H8   H8   H   0  1  N  N  N   0.973  -6.216  15.247  ?  ?  ?  H8   CV0  51  
CV0  H9   H9   H   0  1  N  N  N   1.056  -5.431  16.861  ?  ?  ?  H9   CV0  52  
CV0  H10  H10  H   0  1  N  N  N   1.743  -3.827  15.031  ?  ?  ?  H10  CV0  53  
CV0  H11  H11  H   0  1  N  N  N   4.305  -2.134  15.132  ?  ?  ?  H11  CV0  54  
CV0  H12  H12  H   0  1  N  N  N   3.699  -3.464  14.088  ?  ?  ?  H12  CV0  55  
CV0  H13  H13  H   0  1  N  N  N   4.702  -2.153  13.380  ?  ?  ?  H13  CV0  56  
CV0  H14  H14  H   0  1  N  N  N   4.246   0.876  13.564  ?  ?  ?  H14  CV0  57  
CV0  H15  H15  H   0  1  N  N  N   3.160   1.412  12.236  ?  ?  ?  H15  CV0  58  
CV0  H16  H16  H   0  1  N  N  N   5.250   0.477  11.367  ?  ?  ?  H16  CV0  59  
CV0  H17  H17  H   0  1  N  N  N   4.921  -1.064  12.229  ?  ?  ?  H17  CV0  60  
CV0  H18  H18  H   0  1  N  N  N   3.836  -0.529  10.902  ?  ?  ?  H18  CV0  61  
CV0  H19  H19  H   0  1  N  N  N  -7.798  -1.879  15.494  ?  ?  ?  H19  CV0  62  
CV0  H20  H20  H   0  1  N  N  N  -6.733  -3.240  15.983  ?  ?  ?  H20  CV0  63  
CV0  H21  H21  H   0  1  N  N  N  -6.635  -3.998  13.593  ?  ?  ?  H21  CV0  64  
CV0  H22  H22  H   0  1  N  N  N  -7.745  -2.661  13.137  ?  ?  ?  H22  CV0  65  
CV0  H23  H23  H   0  1  N  N  N  -9.562  -5.430  15.421  ?  ?  ?  H23  CV0  66  
CV0  H24  H24  H   0  1  N  N  N   1.383   1.865  12.193  ?  ?  ?  H24  CV0  67  
CV0  H25  H25  H   0  1  N  N  N   0.682   3.650  11.393  ?  ?  ?  H25  CV0  68  
CV0  H26  H26  H   0  1  N  N  N  -0.724   4.042  10.346  ?  ?  ?  H26  CV0  69  
CV0  H27  H27  H   0  1  N  N  N  -0.554   4.827  11.952  ?  ?  ?  H27  CV0  70  
CV0  H28  H28  H   0  1  N  N  N  -3.034   4.727  11.935  ?  ?  ?  H28  CV0  71  
CV0  H29  H29  H   0  1  N  N  N  -4.370   3.713  12.579  ?  ?  ?  H29  CV0  72  
CV0  H30  H30  H   0  1  N  N  N  -4.832   4.505  10.357  ?  ?  ?  H30  CV0  73  
CV0  H31  H31  H   0  1  N  N  N  -3.328   3.731   9.755  ?  ?  ?  H31  CV0  74  
CV0  H32  H32  H   0  1  N  N  N  -4.664   2.717  10.398  ?  ?  ?  H32  CV0  75  
CV0  H33  H33  H   0  1  N  N  N  -5.016   1.790  13.004  ?  ?  ?  H33  CV0  76  
CV0  H34  H34  H   0  1  N  N  N  -7.962  -0.260  14.236  ?  ?  ?  H34  CV0  77  
CV0  H35  H35  H   0  1  N  N  N  -6.987   1.233  14.448  ?  ?  ?  H35  CV0  78  
CV0  H36  H36  H   0  1  N  N  N  -7.175   0.508  12.815  ?  ?  ?  H36  CV0  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
CV0  CBC  CAC  SING  N  N   1  
CV0  CMC  C2C  SING  N  N   2  
CV0  CBB  CAB  SING  N  N   3  
CV0  CAC  C3C  SING  N  N   4  
CV0  C2C  C3C  DOUB  N  N   5  
CV0  C2C  C1C  SING  N  N   6  
CV0  C3C  C4C  SING  N  N   7  
CV0  C1C  CHC  DOUB  N  N   8  
CV0  C1C  NC   SING  N  N   9  
CV0  CHC  C4B  SING  N  N  10  
CV0  CAB  C3B  SING  N  N  11  
CV0  C4C  NC   DOUB  N  N  12  
CV0  C4C  CHD  SING  N  N  13  
CV0  NC   RH   SING  N  N  14  
CV0  CHD  C1D  DOUB  N  N  15  
CV0  C4B  C3B  DOUB  Y  N  16  
CV0  C4B  NB   SING  Y  N  17  
CV0  C3B  C2B  SING  Y  N  18  
CV0  O2D  CGD  DOUB  N  N  19  
CV0  NB   RH   SING  N  N  20  
CV0  NB   C1B  SING  Y  N  21  
CV0  C1D  C2D  SING  N  N  22  
CV0  C1D  ND   SING  N  N  23  
CV0  C2B  C1B  DOUB  Y  N  24  
CV0  C2B  CMB  SING  N  N  25  
CV0  CMD  C2D  SING  N  N  26  
CV0  CBD  CGD  SING  N  N  27  
CV0  CBD  CAD  SING  N  N  28  
CV0  RH   ND   SING  N  N  29  
CV0  RH   NA   SING  N  N  30  
CV0  C1B  CHB  SING  N  N  31  
CV0  C2D  C3D  DOUB  N  N  32  
CV0  ND   C4D  SING  N  N  33  
CV0  CGD  O1D  SING  N  N  34  
CV0  C3D  C4D  SING  N  N  35  
CV0  C3D  CAD  SING  N  N  36  
CV0  C4D  CHA  DOUB  N  N  37  
CV0  CHB  C4A  DOUB  N  N  38  
CV0  NA   C4A  SING  N  N  39  
CV0  NA   C1A  DOUB  N  N  40  
CV0  C4A  C3A  SING  N  N  41  
CV0  CHA  C1A  SING  N  N  42  
CV0  C1A  C2A  SING  N  N  43  
CV0  C3A  C2A  DOUB  N  N  44  
CV0  C3A  CMA  SING  N  N  45  
CV0  C2A  CAA  SING  N  N  46  
CV0  CAA  CBA  SING  N  N  47  
CV0  CBA  CGA  SING  N  N  48  
CV0  O2A  CGA  DOUB  N  N  49  
CV0  CGA  O1A  SING  N  N  50  
CV0  O1A  H1   SING  N  N  51  
CV0  CBA  H2   SING  N  N  52  
CV0  CBA  H3   SING  N  N  53  
CV0  CAA  H4   SING  N  N  54  
CV0  CAA  H5   SING  N  N  55  
CV0  CHA  H6   SING  N  N  56  
CV0  CMA  H7   SING  N  N  57  
CV0  CMA  H8   SING  N  N  58  
CV0  CMA  H9   SING  N  N  59  
CV0  CHB  H10  SING  N  N  60  
CV0  CMB  H11  SING  N  N  61  
CV0  CMB  H12  SING  N  N  62  
CV0  CMB  H13  SING  N  N  63  
CV0  CAB  H14  SING  N  N  64  
CV0  CAB  H15  SING  N  N  65  
CV0  CBB  H16  SING  N  N  66  
CV0  CBB  H17  SING  N  N  67  
CV0  CBB  H18  SING  N  N  68  
CV0  CAD  H19  SING  N  N  69  
CV0  CAD  H20  SING  N  N  70  
CV0  CBD  H21  SING  N  N  71  
CV0  CBD  H22  SING  N  N  72  
CV0  O1D  H23  SING  N  N  73  
CV0  CHC  H24  SING  N  N  74  
CV0  CMC  H25  SING  N  N  75  
CV0  CMC  H26  SING  N  N  76  
CV0  CMC  H27  SING  N  N  77  
CV0  CAC  H28  SING  N  N  78  
CV0  CAC  H29  SING  N  N  79  
CV0  CBC  H30  SING  N  N  80  
CV0  CBC  H31  SING  N  N  81  
CV0  CBC  H32  SING  N  N  82  
CV0  CHD  H33  SING  N  N  83  
CV0  CMD  H34  SING  N  N  84  
CV0  CMD  H35  SING  N  N  85  
CV0  CMD  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
CV0  InChI             InChI                 1.03   "InChI=1S/C34H38N4O4.Rh/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;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;"  
CV0  InChIKey          InChI                 1.03   NFQMMXJPHNTZHQ-RGGAHWMASA-L  
CV0  SMILES_CANONICAL  CACTVS                3.385  "CCC1=C(C)C2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C"  
CV0  SMILES            CACTVS                3.385  "CCC1=C(C)C2=Cc3n4[Rh][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C"  
CV0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C)C"  
CV0  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C)C"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CV0  "Create component"  2019-05-17  PDBJ  
CV0  "Modify name"       2019-05-21  PDBJ  
CV0  "Initial release"   2020-03-18  RCSB  
##
