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 2021-03-13 _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 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" H01 InChI InChI 1.03 "InChI=1S/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-" H01 InChIKey InChI 1.03 VFNOXNYLBHFZNR-IZAUZZAISA-N # _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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H01 "Create component" 2007-06-11 RCSB H01 "Modify descriptor" 2011-06-04 RCSB H01 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H01 _pdbx_chem_comp_synonyms.name "3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##