data_H01
# 
_chem_comp.id                                    H01 
_chem_comp.name                                  "PROTOPORPHYRIN IX 2,4-DISULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 N4 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-11 
_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                        672.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H01 
_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 
H01 N1   N1   N 0 1 N N N 26.837 -3.019  1.925  1.877  -1.141 -0.007 N1   H01 1  
H01 C11  C11  C 0 1 N N N 27.545 -1.880  1.758  1.678  -2.515 -0.006 C11  H01 2  
H01 C12  C12  C 0 1 N N N 27.162 -0.982  2.751  2.939  -3.135 -0.218 C12  H01 3  
H01 O1   O1   O 0 1 N N N 27.693 1.398   1.655  2.194  -5.401 -1.140 O1   H01 4  
H01 O2   O2   O 0 1 N N N 29.226 0.638   3.386  4.611  -5.027 -0.622 O2   H01 5  
H01 C13  C13  C 0 1 N N N 26.198 -1.610  3.521  3.875  -2.170 -0.322 C13  H01 6  
H01 C15  C15  C 0 1 N N N 25.157 -3.857  3.455  3.881  0.289  -0.196 C15  H01 7  
H01 C14  C14  C 0 1 N N N 26.007 -2.873  2.981  3.237  -0.909 -0.176 C14  H01 8  
H01 C16  C16  C 0 1 N N N 22.465 -7.965  2.486  3.031  5.250  0.293  C16  H01 9  
H01 O3   O3   O 0 1 N N N 26.980 1.379   3.994  3.021  -5.448 1.067  O3   H01 10 
H01 O4   O4   O 0 1 N N N 23.362 -4.513  5.645  5.936  3.284  -1.447 O4   H01 11 
H01 C21  C21  C 0 1 Y N N 24.667 -4.997  2.835  3.177  1.559  -0.044 C21  H01 12 
H01 C22  C22  C 0 1 Y N N 23.655 -5.818  3.298  3.805  2.792  0.045  C22  H01 13 
H01 C23  C23  C 0 1 Y N N 23.487 -6.823  2.386  2.811  3.764  0.168  C23  H01 14 
H01 C24  C24  C 0 1 Y N N 24.419 -6.615  1.372  1.586  3.116  0.153  C24  H01 15 
H01 C25  C25  C 0 1 N N N 24.630 -7.369  0.223  0.297  3.796  0.236  C25  H01 16 
H01 C26  C26  C 0 1 N N N 25.448 -1.043  4.747  5.347  -2.391 -0.554 C26  H01 17 
H01 O41  O41  O 0 1 N N N 29.360 -10.491 -4.848 -7.204 3.307  0.250  O41  H01 18 
H01 C49  C49  C 0 1 N N N 29.806 -9.478  -4.270 -6.678 3.105  -0.819 C49  H01 19 
H01 O42  O42  O 0 1 N N N 30.884 -8.866  -4.513 -7.420 3.072  -1.937 O42  H01 20 
H01 C48  C48  C 0 1 N N N 28.964 -8.951  -3.138 -5.188 2.890  -0.897 C48  H01 21 
H01 C47  C47  C 0 1 N N N 27.734 -8.205  -3.642 -4.586 2.977  0.507  C47  H01 22 
H01 C33  C33  C 0 1 N N N 27.046 -7.588  -2.419 -3.096 2.762  0.429  C33  H01 23 
H01 C32  C32  C 0 1 N N N 25.958 -8.091  -1.757 -2.162 3.732  0.353  C32  H01 24 
H01 C46  C46  C 0 1 N N N 25.191 -9.371  -2.152 -2.431 5.215  0.333  C46  H01 25 
H01 C31  C31  C 0 1 N N N 25.659 -7.246  -0.699 -0.883 3.119  0.294  C31  H01 26 
H01 N3   N3   N 0 1 N N N 26.562 -6.246  -0.694 -1.073 1.742  0.315  N3   H01 27 
H01 C34  C34  C 0 1 N N N 27.423 -6.435  -1.722 -2.437 1.503  0.424  C34  H01 28 
H01 C35  C35  C 0 1 N N N 28.493 -5.595  -2.028 -3.077 0.307  0.523  C35  H01 29 
H01 C41  C41  C 0 1 Y N N 28.911 -4.364  -1.514 -2.368 -0.970 0.506  C41  H01 30 
H01 N4   N4   N 0 1 Y N N 28.270 -3.743  -0.511 -1.023 -1.175 0.315  N4   H01 31 
H01 C42  C42  C 0 1 Y N N 30.006 -3.572  -1.906 -2.969 -2.205 0.684  C42  H01 32 
H01 C37  C37  C 0 1 N N N 31.080 -3.832  -3.001 -4.434 -2.454 0.937  C37  H01 33 
H01 C38  C38  C 0 1 N N N 30.565 -4.608  -4.223 -5.160 -2.629 -0.398 C38  H01 34 
H01 C39  C39  C 0 1 N N N 30.082 -3.691  -5.354 -6.624 -2.878 -0.144 C39  H01 35 
H01 O32  O32  O 0 1 N N N 29.360 -2.716  -5.045 -7.463 -3.063 -1.176 O32  H01 36 
H01 O31  O31  O 0 1 N N N 30.431 -4.002  -6.510 -7.044 -2.912 0.988  O31  H01 37 
H01 C43  C43  C 0 1 Y N N 29.964 -2.462  -1.081 -1.972 -3.178 0.585  C43  H01 38 
H01 C36  C36  C 0 1 N N N 30.941 -1.269  -1.084 -2.166 -4.667 0.714  C36  H01 39 
H01 C44  C44  C 0 1 Y N N 28.889 -2.584  -0.230 -0.772 -2.527 0.347  C44  H01 40 
H01 C45  C45  C 0 1 N N N 28.477 -1.687  0.751  0.509  -3.196 0.159  C45  H01 41 
H01 S1   S1   S 0 1 N N N 27.791 0.656   2.952  3.230  -4.870 -0.325 S1   H01 42 
H01 N2   N2   N 0 1 Y N N 25.120 -5.501  1.673  1.821  1.766  0.044  N2   H01 43 
H01 S2   S2   S 0 1 N N N 22.730 -5.577  4.788  5.543  3.080  0.009  S2   H01 44 
H01 O5   O5   O 0 1 N N N 22.661 -6.857  5.576  6.158  1.868  0.425  O5   H01 45 
H01 O6   O6   O 0 1 N N N 21.354 -5.149  4.419  5.757  4.324  0.661  O6   H01 46 
H01 HN1  HN1  H 0 1 N N N 26.915 -3.839  1.358  1.189  -0.463 0.089  HN1  H01 47 
H01 H15  H15  H 0 1 N N N 24.821 -3.714  4.471  4.959  0.308  -0.331 H15  H01 48 
H01 H161 1H16 H 0 0 N N N 22.221 -8.328  1.477  3.047  5.700  -0.700 H161 H01 49 
H01 H162 2H16 H 0 0 N N N 22.892 -8.788  3.079  2.222  5.689  0.878  H162 H01 50 
H01 H163 3H16 H 0 0 N N N 21.551 -7.597  2.974  3.982  5.436  0.792  H163 H01 51 
H01 HO3  HO3  H 0 1 N N N 27.516 1.531   4.764  3.158  -6.404 1.120  HO3  H01 52 
H01 HO4  HO4  H 0 1 N N N 23.495 -4.851  6.523  6.879  3.451  -1.580 HO4  H01 53 
H01 H25  H25  H 0 1 N N N 23.905 -8.144  0.024  0.282  4.883  0.252  H25  H01 54 
H01 H261 1H26 H 0 0 N N N 26.154 -0.908  5.579  5.548  -2.405 -1.626 H261 H01 55 
H01 H262 2H26 H 0 0 N N N 25.000 -0.073  4.486  5.913  -1.585 -0.089 H262 H01 56 
H01 H263 3H26 H 0 0 N N N 24.656 -1.744  5.048  5.644  -3.344 -0.116 H263 H01 57 
H01 HO42 HO42 H 0 0 N N N 31.338 -9.295  -5.229 -8.371 3.215  -1.836 HO42 H01 58 
H01 H481 1H48 H 0 0 N N N 28.633 -9.800  -2.521 -4.985 1.906  -1.319 H481 H01 59 
H01 H482 2H48 H 0 0 N N N 29.576 -8.246  -2.556 -4.743 3.657  -1.531 H482 H01 60 
H01 H471 1H47 H 0 0 N N N 28.030 -7.417  -4.350 -4.790 3.961  0.929  H471 H01 61 
H01 H472 2H47 H 0 0 N N N 27.052 -8.889  -4.169 -5.031 2.211  1.141  H472 H01 62 
H01 H461 1H46 H 0 0 N N N 25.009 -9.370  -3.237 -2.437 5.597  1.354  H461 H01 63 
H01 H462 2H46 H 0 0 N N N 25.788 -10.254 -1.882 -1.651 5.718  -0.238 H462 H01 64 
H01 H463 3H46 H 0 0 N N N 24.229 -9.401  -1.619 -3.399 5.403  -0.131 H463 H01 65 
H01 HN3  HN3  H 0 1 N N N 26.591 -5.490  -0.040 -0.377 1.067  0.264  HN3  H01 66 
H01 H35  H35  H 0 1 N N N 29.125 -5.970  -2.820 -4.160 0.309  0.618  H35  H01 67 
H01 HN4  HN4  H 0 1 N N N 27.456 -4.090  -0.044 -0.359 -0.481 0.179  HN4  H01 68 
H01 H371 1H37 H 0 0 N N N 31.448 -2.856  -3.351 -4.550 -3.357 1.536  H371 H01 69 
H01 H372 2H37 H 0 0 N N N 31.861 -4.453  -2.538 -4.859 -1.605 1.474  H372 H01 70 
H01 H381 1H38 H 0 0 N N N 31.386 -5.230  -4.609 -5.043 -1.726 -0.996 H381 H01 71 
H01 H382 2H38 H 0 0 N N N 29.705 -5.211  -3.895 -4.735 -3.478 -0.934 H382 H01 72 
H01 HO32 HO32 H 0 0 N N N 29.114 -2.242  -5.831 -8.393 -3.219 -0.964 HO32 H01 73 
H01 H361 1H36 H 0 0 N N N 31.174 -0.982  -0.048 -2.378 -5.092 -0.267 H361 H01 74 
H01 H362 2H36 H 0 0 N N N 31.868 -1.556  -1.602 -1.259 -5.117 1.118  H362 H01 75 
H01 H363 3H36 H 0 0 N N N 30.478 -0.418  -1.605 -3.001 -4.867 1.385  H363 H01 76 
H01 H45  H45  H 0 1 N N N 28.945 -0.714  0.724  0.542  -4.283 0.150  H45  H01 77 
H01 HN2  HN2  H 0 1 N N N 25.858 -5.113  1.121  1.142  1.074  0.031  HN2  H01 78 
# 
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 
H01 N1  C11  SING N N 1  
H01 N1  C14  SING N N 2  
H01 N1  HN1  SING N N 3  
H01 C11 C45  DOUB N Z 4  
H01 C11 C12  SING N N 5  
H01 C12 S1   SING N N 6  
H01 C12 C13  DOUB N N 7  
H01 O1  S1   DOUB N N 8  
H01 O2  S1   DOUB N N 9  
H01 C13 C14  SING N N 10 
H01 C13 C26  SING N N 11 
H01 C15 C21  SING N N 12 
H01 C15 C14  DOUB N Z 13 
H01 C15 H15  SING N N 14 
H01 C16 C23  SING N N 15 
H01 C16 H161 SING N N 16 
H01 C16 H162 SING N N 17 
H01 C16 H163 SING N N 18 
H01 O3  S1   SING N N 19 
H01 O3  HO3  SING N N 20 
H01 O4  S2   SING N N 21 
H01 O4  HO4  SING N N 22 
H01 C21 N2   SING Y N 23 
H01 C21 C22  DOUB Y N 24 
H01 C22 C23  SING Y N 25 
H01 C22 S2   SING N N 26 
H01 C23 C24  DOUB Y N 27 
H01 C24 C25  SING N N 28 
H01 C24 N2   SING Y N 29 
H01 C25 C31  DOUB N Z 30 
H01 C25 H25  SING N N 31 
H01 C26 H261 SING N N 32 
H01 C26 H262 SING N N 33 
H01 C26 H263 SING N N 34 
H01 O41 C49  DOUB N N 35 
H01 C49 O42  SING N N 36 
H01 C49 C48  SING N N 37 
H01 O42 HO42 SING N N 38 
H01 C48 C47  SING N N 39 
H01 C48 H481 SING N N 40 
H01 C48 H482 SING N N 41 
H01 C47 C33  SING N N 42 
H01 C47 H471 SING N N 43 
H01 C47 H472 SING N N 44 
H01 C33 C32  DOUB N N 45 
H01 C33 C34  SING N N 46 
H01 C32 C46  SING N N 47 
H01 C32 C31  SING N N 48 
H01 C46 H461 SING N N 49 
H01 C46 H462 SING N N 50 
H01 C46 H463 SING N N 51 
H01 C31 N3   SING N N 52 
H01 N3  C34  SING N N 53 
H01 N3  HN3  SING N N 54 
H01 C34 C35  DOUB N Z 55 
H01 C35 C41  SING N N 56 
H01 C35 H35  SING N N 57 
H01 C41 C42  DOUB Y N 58 
H01 C41 N4   SING Y N 59 
H01 N4  C44  SING Y N 60 
H01 N4  HN4  SING N N 61 
H01 C42 C37  SING N N 62 
H01 C42 C43  SING Y N 63 
H01 C37 C38  SING N N 64 
H01 C37 H371 SING N N 65 
H01 C37 H372 SING N N 66 
H01 C38 C39  SING N N 67 
H01 C38 H381 SING N N 68 
H01 C38 H382 SING N N 69 
H01 C39 O31  DOUB N N 70 
H01 C39 O32  SING N N 71 
H01 O32 HO32 SING N N 72 
H01 C43 C36  SING N N 73 
H01 C43 C44  DOUB Y N 74 
H01 C36 H361 SING N N 75 
H01 C36 H362 SING N N 76 
H01 C36 H363 SING N N 77 
H01 C44 C45  SING N N 78 
H01 C45 H45  SING N N 79 
H01 N2  HN2  SING N N 80 
H01 S2  O6   DOUB N N 81 
H01 S2  O5   DOUB N N 82 
# 
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 
H01 SMILES           ACDLabs              10.04 O=S(=O)(O)C5=C(C=2NC5=Cc1c(c(c(n1)C=C4NC(=Cc3c(c(c(C=2)n3)S(=O)(=O)O)C)C(=C4CCC(=O)O)C)CCC(=O)O)C)C 
H01 InChI            InChI                1.02b 
;InChI=1/C30H32N4O10S2/c1-13-17(5-7-27(35)36)23-12-24-18(6-8-28(37)38)14(2)20(32-24)10-25-30(46(42,43)44)16(4)22(34-25)11-26-29(45(39,40)41)15(3)21(33-26)9-19(13)31-23/h9-12,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b19-9-,20-10-,21-9-,22-11-,23-12-,24-12-,25-10-,26-11-/f/h35,37,39,42H
;
H01 InChIKey         InChI                1.02b VFNOXNYLBHFZNR-MOHXFYKODB 
H01 SMILES_CANONICAL CACTVS               3.341 CC/1=C(CCC(O)=O)\C2=C\c3[nH]c(\C=C4/N\C(=C/c5[nH]c(\C=C/1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O 
H01 SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3[nH]c(C=C4NC(=Cc5[nH]c(C=C1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O 
H01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c\2[nH]c(c1CCC(=O)O)\C=C/3\C(=C(/C(=C/c4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)S(=O)(=O)O)C)S(=O)(=O)O)C)/N3)C)CCC(=O)O 
H01 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2[nH]c(c1CCC(=O)O)C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(C(=C2)N5)S(=O)(=O)O)C)S(=O)(=O)O)C)N3)C)CCC(=O)O 
# 
_pdbx_chem_comp_identifier.comp_id           H01 
_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'-(3,7,12,17-tetramethyl-8,13-disulfo-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid
;
# 
