data_H02
#

_chem_comp.id                                   H02
_chem_comp.name                                 "N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C35 H42 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-06-15
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       582.732
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H02
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "Corina V3.40"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_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
H02  CBA   CBA     C  0  1  N  N  N   6.567   5.295   9.811  -6.772  -3.059   0.819  CBA   H02   1  
H02  CAA   CAA     C  0  1  N  N  N   5.721   6.506  10.211  -6.000  -2.883  -0.490  CAA   H02   2  
H02  C3A   C3A     C  0  1  Y  N  N   6.322   7.792   9.639  -4.548  -2.617  -0.185  C3A   H02   3  
H02  C2A   C2A     C  0  1  Y  N  N   5.823   8.558   8.598  -3.553  -3.589  -0.047  C2A   H02   4  
H02  CMA   CMA     C  0  1  N  N  N   4.607   8.222   7.731  -3.756  -5.078  -0.165  CMA   H02   5  
H02  C1A   C1A     C  0  1  Y  N  N   6.660   9.651   8.419  -2.359  -2.937   0.211  C1A   H02   6  
H02  CHA   CHA     C  0  1  N  N  N   6.584  10.636   7.437  -1.066  -3.595   0.390  CHA   H02   7  
H02  NA    "N A"   N  0  1  Y  N  N   7.642   9.542   9.315  -2.627  -1.590   0.280  NA    H02   8  
H02  C4A   C4A     C  0  1  Y  N  N   7.475   8.444  10.057  -3.958  -1.378  -0.006  C4A   H02   9  
H02  CHB   CHB     C  0  1  N  N  N   8.201   8.237  11.224  -4.644  -0.095  -0.070  CHB   H02  10  
H02  C1B   C1B     C  0  1  N  N  N   9.493   8.729  11.374  -4.070   1.099  -0.342  C1B   H02  11  
H02  NB    "N B"   N  0  1  N  N  N   9.655  10.052  11.410  -2.818   1.423  -0.841  NB    H02  12  
H02  CCB   CCB     C  0  1  N  N  N   8.586  10.636  12.233  -2.000   0.599  -1.737  CCB   H02  13  
H02  C2B   C2B     C  0  1  N  N  N  10.611   8.156  11.963  -4.727   2.348  -0.120  C2B   H02  14  
H02  CMB   CMB     C  0  1  N  N  N  10.859   6.664  12.195  -6.195   2.551   0.137  CMB   H02  15  
H02  C3B   C3B     C  0  1  N  N  N  11.460   9.178  12.362  -3.794   3.322  -0.152  C3B   H02  16  
H02  CAB   CAB     C  0  1  N  N  N  12.795   9.049  13.098  -4.053   4.789   0.065  CAB   H02  17  
H02  CBB   CBB     C  0  1  N  N  N  13.941   9.680  12.307  -3.795   5.141   1.531  CBB   H02  18  
H02  C4B   C4B     C  0  1  N  N  N  10.826  10.349  11.977  -2.533   2.720  -0.433  C4B   H02  19  
H02  CHC   CHC     C  0  1  N  N  N  11.069  11.661  12.373  -1.344   3.339  -0.226  CHC   H02  20  
H02  C1C   C1C     C  0  1  Y  N  N  11.054  12.689  11.438  -0.042   2.688  -0.174  C1C   H02  21  
H02  NC    "N C"   N  0  1  Y  N  N  10.360  12.566  10.308   0.241   1.390   0.175  NC    H02  22  
H02  C2C   C2C     C  0  1  Y  N  N  11.673  13.930  11.397   1.162   3.311  -0.471  C2C   H02  23  
H02  CMC   CMC     C  0  1  N  N  N  12.595  14.518  12.468   1.351   4.752  -0.869  CMC   H02  24  
H02  C3C   C3C     C  0  1  Y  N  N  11.331  14.542  10.200   2.180   2.359  -0.335  C3C   H02  25  
H02  CAC   CAC     C  0  1  N  N  N  11.869  15.872   9.676   3.650   2.603  -0.564  CAC   H02  26  
H02  CBC   CBC     C  0  1  N  N  N  13.214  15.613   8.995   4.302   3.051   0.746  CBC   H02  27  
H02  CGC   CGC     C  0  1  N  N  N  13.927  16.915   8.626   5.772   3.295   0.517  CGC   H02  28  
H02  O1C   O1C     O  0  1  N  N  N  14.617  17.451   9.520   6.551   3.698   1.533  O1C   H02  29  
H02  O2C   O2C     O  0  1  N  N  N  13.788  17.327   7.454   6.248   3.128  -0.581  O2C   H02  30  
H02  C4C   C4C     C  0  1  Y  N  N  10.504  13.644   9.536   1.589   1.163   0.046  C4C   H02  31  
H02  CHD   CHD     C  0  1  N  N  N  10.178  13.570   8.187   2.304  -0.096   0.234  CHD   H02  32  
H02  C1D   C1D     C  0  1  N  N  N   8.895  13.276   7.740   1.684  -1.303   0.317  C1D   H02  33  
H02  ND    "N D"   N  0  1  N  N  N   8.344  12.121   8.116   0.323  -1.562   0.192  ND    H02  34  
H02  C4D   C4D     C  0  1  N  N  N   7.402  11.745   7.252   0.118  -2.923   0.386  C4D   H02  35  
H02  C3D   C3D     C  0  1  N  N  N   7.339  12.725   6.272   1.390  -3.522   0.568  C3D   H02  36  
H02  CMD   CMD     C  0  1  N  N  N   6.364  12.741   5.093   1.669  -4.989   0.773  CMD   H02  37  
H02  C2D   C2D     C  0  1  N  N  N   8.276  13.700   6.571   2.332  -2.550   0.526  C2D   H02  38  
H02  CAD   CAD     C  0  1  N  N  N   8.631  14.924   5.725   3.815  -2.772   0.675  CAD   H02  39  
H02  CBD   CBD     C  0  1  N  N  N   8.045  16.207   6.314   4.453  -2.901  -0.710  CBD   H02  40  
H02  CGD   CGD     C  0  1  N  N  N   8.453  17.426   5.483   5.936  -3.122  -0.561  CGD   H02  41  
H02  O1D   O1D     O  0  1  N  N  N   8.838  18.435   6.113   6.706  -3.264  -1.652  O1D   H02  42  
H02  O2D   O2D     O  0  1  N  N  N   8.375  17.320   4.240   6.432  -3.171   0.539  O2D   H02  43  
H02  HBA1  1HBA    H  0  0  N  N  N   6.770   5.330   8.730  -6.687  -2.151   1.416  HBA1  H02  44  
H02  HBA2  2HBA    H  0  0  N  N  N   7.518   5.314  10.363  -7.822  -3.251   0.599  HBA2  H02  45  
H02  HBA3  3HBA    H  0  0  N  N  N   6.021   4.371  10.052  -6.358  -3.900   1.375  HBA3  H02  46  
H02  HAA1  1HAA    H  0  0  N  N  N   4.701   6.379   9.818  -6.086  -3.790  -1.087  HAA1  H02  47  
H02  HAA2  2HAA    H  0  0  N  N  N   5.701   6.580  11.308  -6.415  -2.042  -1.046  HAA2  H02  48  
H02  HMA1  1HMA    H  0  0  N  N  N   3.713   8.141   8.367  -3.613  -5.383  -1.202  HMA1  H02  49  
H02  HMA2  2HMA    H  0  0  N  N  N   4.456   9.018   6.987  -3.036  -5.595   0.469  HMA2  H02  50  
H02  HMA3  3HMA    H  0  0  N  N  N   4.777   7.265   7.216  -4.767  -5.333   0.152  HMA3  H02  51  
H02  HHA   HHA     H  0  1  N  N  N   5.782  10.523   6.723  -1.050  -4.673   0.535  HHA   H02  52  
H02  HNA   "HN A"  H  0  1  N  N  N   8.396  10.190   9.417  -1.995  -0.899   0.528  HNA   H02  53  
H02  HHB   HHB     H  0  1  N  N  N   7.751   7.681  12.033  -5.725  -0.101   0.120  HHB   H02  54  
H02  HCB1  1HCB    H  0  0  N  N  N   8.952  10.782  13.260  -2.527  -0.328  -1.960  HCB1  H02  55  
H02  HCB2  2HCB    H  0  0  N  N  N   8.286  11.606  11.810  -1.814   1.143  -2.662  HCB2  H02  56  
H02  HCB3  3HCB    H  0  0  N  N  N   7.721   9.957  12.245  -1.050   0.369  -1.253  HCB3  H02  57  
H02  HMB1  1HMB    H  0  0  N  N  N  10.919   6.147  11.226  -6.702   1.586   0.129  HMB1  H02  58  
H02  HMB2  2HMB    H  0  0  N  N  N  11.805   6.530  12.741  -6.332   3.026   1.109  HMB2  H02  59  
H02  HMB3  3HMB    H  0  0  N  N  N  10.032   6.243  12.785  -6.615   3.188  -0.641  HMB3  H02  60  
H02  HAB1  1HAB    H  0  0  N  N  N  12.713   9.559  14.069  -3.389   5.373  -0.572  HAB1  H02  61  
H02  HAB2  2HAB    H  0  0  N  N  N  13.015   7.979  13.227  -5.090   5.015  -0.186  HAB2  H02  62  
H02  HBB1  1HBB    H  0  0  N  N  N  13.627   9.832  11.264  -4.459   4.556   2.168  HBB1  H02  63  
H02  HBB2  2HBB    H  0  0  N  N  N  14.205  10.649  12.755  -2.759   4.914   1.782  HBB2  H02  64  
H02  HBB3  3HBB    H  0  0  N  N  N  14.815   9.013  12.333  -3.983   6.203   1.689  HBB3  H02  65  
H02  HHC   HHC     H  0  1  N  N  N  11.270  11.881  13.411  -1.362   4.425  -0.077  HHC   H02  66  
H02  HNC   "HN C"  H  0  1  N  N  N   9.804  11.770  10.070  -0.410   0.748   0.503  HNC   H02  67  
H02  HMC1  1HMC    H  0  0  N  N  N  13.602  14.659  12.048   1.507   5.358   0.024  HMC1  H02  68  
H02  HMC2  2HMC    H  0  0  N  N  N  12.198  15.488  12.801   2.219   4.838  -1.522  HMC2  H02  69  
H02  HMC3  3HMC    H  0  0  N  N  N  12.648  13.829  13.324   0.463   5.103  -1.396  HMC3  H02  70  
H02  HAC1  1HAC    H  0  0  N  N  N  11.161  16.302   8.952   4.122   1.683  -0.909  HAC1  H02  71  
H02  HAC2  2HAC    H  0  0  N  N  N  11.997  16.582  10.507   3.776   3.381  -1.317  HAC2  H02  72  
H02  HBC1  1HBC    H  0  0  N  N  N  13.854  15.044   9.685   3.831   3.971   1.091  HBC1  H02  73  
H02  HBC2  2HBC    H  0  0  N  N  N  13.026  15.052   8.068   4.176   2.273   1.499  HBC2  H02  74  
H02  HO1C  HO1C    H  0  0  N  N  N  15.030  18.234   9.175   7.488   3.842   1.337  HO1C  H02  75  
H02  HHD   HHD     H  0  1  N  N  N  10.953  13.748   7.456   3.390  -0.060   0.315  HHD   H02  76  
H02  HND   "HN D"  H  0  1  N  N  N   8.602  11.608   8.934  -0.359  -0.911  -0.016  HND   H02  77  
H02  HMD1  1HMD    H  0  0  N  N  N   5.331  12.745   5.471   0.730  -5.542   0.762  HMD1  H02  78  
H02  HMD2  2HMD    H  0  0  N  N  N   6.536  13.643   4.487   2.314  -5.351  -0.027  HMD2  H02  79  
H02  HMD3  3HMD    H  0  0  N  N  N   6.524  11.847   4.473   2.165  -5.134   1.733  HMD3  H02  80  
H02  HAD1  1HAD    H  0  0  N  N  N   9.726  15.021   5.686   4.258  -1.926   1.201  HAD1  H02  81  
H02  HAD2  2HAD    H  0  0  N  N  N   8.208  14.782   4.720   3.991  -3.685   1.242  HAD2  H02  82  
H02  HBD1  1HBD    H  0  0  N  N  N   6.948  16.129   6.321   4.010  -3.746  -1.237  HBD1  H02  83  
H02  HBD2  2HBD    H  0  0  N  N  N   8.430  16.333   7.337   4.277  -1.987  -1.278  HBD2  H02  84  
H02  HO1D  HO1D    H  0  0  N  N  N   9.067  19.123   5.500   7.652  -3.404  -1.506  HO1D  H02  85  
#   #
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
H02  CBA  CAA   SING  N  N   1  
H02  CBA  HBA1  SING  N  N   2  
H02  CBA  HBA2  SING  N  N   3  
H02  CBA  HBA3  SING  N  N   4  
H02  CAA  C3A   SING  N  N   5  
H02  CAA  HAA1  SING  N  N   6  
H02  CAA  HAA2  SING  N  N   7  
H02  C3A  C2A   SING  Y  N   8  
H02  C3A  C4A   DOUB  Y  N   9  
H02  C2A  CMA   SING  N  N  10  
H02  C2A  C1A   DOUB  Y  N  11  
H02  CMA  HMA1  SING  N  N  12  
H02  CMA  HMA2  SING  N  N  13  
H02  CMA  HMA3  SING  N  N  14  
H02  C1A  CHA   SING  N  N  15  
H02  C1A  NA    SING  Y  N  16  
H02  CHA  C4D   DOUB  N  Z  17  
H02  CHA  HHA   SING  N  N  18  
H02  NA   C4A   SING  Y  N  19  
H02  NA   HNA   SING  N  N  20  
H02  C4A  CHB   SING  N  N  21  
H02  CHB  C1B   DOUB  N  Z  22  
H02  CHB  HHB   SING  N  N  23  
H02  C1B  NB    SING  N  N  24  
H02  C1B  C2B   SING  N  N  25  
H02  NB   C4B   SING  N  N  26  
H02  NB   CCB   SING  N  N  27  
H02  CCB  HCB1  SING  N  N  28  
H02  CCB  HCB2  SING  N  N  29  
H02  CCB  HCB3  SING  N  N  30  
H02  C2B  CMB   SING  N  N  31  
H02  C2B  C3B   DOUB  N  N  32  
H02  CMB  HMB1  SING  N  N  33  
H02  CMB  HMB2  SING  N  N  34  
H02  CMB  HMB3  SING  N  N  35  
H02  C3B  C4B   SING  N  N  36  
H02  C3B  CAB   SING  N  N  37  
H02  CAB  CBB   SING  N  N  38  
H02  CAB  HAB1  SING  N  N  39  
H02  CAB  HAB2  SING  N  N  40  
H02  CBB  HBB1  SING  N  N  41  
H02  CBB  HBB2  SING  N  N  42  
H02  CBB  HBB3  SING  N  N  43  
H02  C4B  CHC   DOUB  N  Z  44  
H02  CHC  C1C   SING  N  N  45  
H02  CHC  HHC   SING  N  N  46  
H02  C1C  NC    SING  Y  N  47  
H02  C1C  C2C   DOUB  Y  N  48  
H02  NC   C4C   SING  Y  N  49  
H02  NC   HNC   SING  N  N  50  
H02  C2C  C3C   SING  Y  N  51  
H02  C2C  CMC   SING  N  N  52  
H02  CMC  HMC1  SING  N  N  53  
H02  CMC  HMC2  SING  N  N  54  
H02  CMC  HMC3  SING  N  N  55  
H02  C3C  C4C   DOUB  Y  N  56  
H02  C3C  CAC   SING  N  N  57  
H02  CAC  CBC   SING  N  N  58  
H02  CAC  HAC1  SING  N  N  59  
H02  CAC  HAC2  SING  N  N  60  
H02  CBC  CGC   SING  N  N  61  
H02  CBC  HBC1  SING  N  N  62  
H02  CBC  HBC2  SING  N  N  63  
H02  CGC  O2C   DOUB  N  N  64  
H02  CGC  O1C   SING  N  N  65  
H02  O1C  HO1C  SING  N  N  66  
H02  C4C  CHD   SING  N  N  67  
H02  CHD  C1D   DOUB  N  Z  68  
H02  CHD  HHD   SING  N  N  69  
H02  C1D  C2D   SING  N  N  70  
H02  C1D  ND    SING  N  N  71  
H02  ND   C4D   SING  N  N  72  
H02  ND   HND   SING  N  N  73  
H02  C4D  C3D   SING  N  N  74  
H02  C3D  CMD   SING  N  N  75  
H02  C3D  C2D   DOUB  N  N  76  
H02  CMD  HMD1  SING  N  N  77  
H02  CMD  HMD2  SING  N  N  78  
H02  CMD  HMD3  SING  N  N  79  
H02  C2D  CAD   SING  N  N  80  
H02  CAD  CBD   SING  N  N  81  
H02  CAD  HAD1  SING  N  N  82  
H02  CAD  HAD2  SING  N  N  83  
H02  CBD  CGD   SING  N  N  84  
H02  CBD  HBD1  SING  N  N  85  
H02  CBD  HBD2  SING  N  N  86  
H02  CGD  O2D   DOUB  N  N  87  
H02  CGD  O1D   SING  N  N  88  
H02  O1D  HO1D  SING  N  N  89  
#   #
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
H02  SMILES            ACDLabs               10.04  "O=C(O)CCC5=C(C=2NC5=Cc1c(c(c(n1)C=C4C(=C(C(=Cc3nc(C=2)c(c3CC)C)N4C)C)CC)C)CCC(=O)O)C"  
H02  SMILES_CANONICAL  CACTVS                3.341  "CCc1c(C)c\2[nH]c1\C=C3/N(C)/C(=C\c4[nH]c(\C=C5/N\C(=C\2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC"  
H02  SMILES            CACTVS                3.341  "CCc1c(C)c2[nH]c1C=C3N(C)C(=Cc4[nH]c(C=C5NC(=C2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC"  
H02  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCc1c(c\2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)C)CCC(=O)O)CCC(=O)O)C)N3C)CC)C)C"  
H02  SMILES            "OpenEye OEToolkits"  1.5.0  "CCc1c(c2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(C(=C2)N5)C)CCC(=O)O)CCC(=O)O)C)N3C)CC)C)C"  
H02  InChI             InChI                 1.03   "InChI=1S/C35H42N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,36-38H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-16-,29-15-,30-15-,31-17-,32-17-,33-16-"  
H02  InChIKey          InChI                 1.03   VIEXPEPYGOTUBM-UQOLDQHFSA-N  
#
_pdbx_chem_comp_identifier.comp_id          H02
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  10.04
_pdbx_chem_comp_identifier.identifier       "3,3'-(7,12-diethyl-3,8,13,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H02  "Create component"   2007-06-15  RCSB  
H02  "Modify descriptor"  2011-06-04  RCSB  
H02  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     H02
_pdbx_chem_comp_synonyms.name        "3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
