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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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-/f/h40,42H
;
H02 InChIKey         InChI                1.02b VIEXPEPYGOTUBM-ATLNFCSUDE 
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 
# 
_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
;
# 
