data_DE9 # _chem_comp.id DE9 _chem_comp.name "3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "deuteroporphyrin IX" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 510.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DE9 _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 N _chem_comp.pdbx_model_coordinates_db_code 4XKB _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 DE9 CHA C1 C 0 1 Y N N -8.156 -22.220 -20.133 1.709 -0.007 0.122 CHA DE9 1 DE9 CHB C2 C 0 1 Y N N -3.902 -21.122 -17.595 -1.826 -3.251 0.839 CHB DE9 2 DE9 CHC C3 C 0 1 Y N N -2.432 -25.926 -18.042 -5.178 0.210 -0.005 CHC DE9 3 DE9 CHD C4 C 0 1 Y N N -6.764 -27.074 -20.359 -1.646 3.454 -0.739 CHD DE9 4 DE9 NA N1 N 0 1 Y N N -5.959 -22.068 -18.820 -0.301 -1.383 0.393 NA DE9 5 DE9 C1A C5 C 0 1 Y N N -7.017 -21.534 -19.462 1.014 -1.214 0.231 C1A DE9 6 DE9 C2A C6 C 0 1 Y N N -6.919 -20.147 -19.401 1.648 -2.539 0.197 C2A DE9 7 DE9 C3A C7 C 0 1 Y N N -5.743 -19.864 -18.707 0.665 -3.443 0.401 C3A DE9 8 DE9 C4A C8 C 0 1 Y N N -5.173 -21.074 -18.362 -0.579 -2.677 0.557 C4A DE9 9 DE9 CMA C9 C 0 1 N N N -5.185 -18.515 -18.381 0.814 -4.941 0.458 CMA DE9 10 DE9 CAA C10 C 0 1 N N N -7.847 -19.116 -19.955 3.110 -2.833 -0.023 CAA DE9 11 DE9 CBA C11 C 0 1 N N N -7.526 -18.571 -21.299 3.400 -2.882 -1.525 CBA DE9 12 DE9 CGA C12 C 0 1 N N N -7.710 -19.549 -22.404 4.861 -3.176 -1.745 CGA DE9 13 DE9 O1A O1 O 0 1 N N N -6.746 -19.844 -23.155 5.596 -3.331 -0.799 O1A DE9 14 DE9 O2A O2 O 0 1 N N N -8.842 -20.078 -22.568 5.347 -3.265 -2.993 O2A DE9 15 DE9 NB N2 N 0 1 Y N N -3.526 -23.608 -17.995 -3.189 -1.224 0.395 NB DE9 16 DE9 C1B C13 C 0 1 Y N N -3.150 -22.401 -17.547 -3.010 -2.531 0.789 C1B DE9 17 DE9 C2B C14 C 0 1 Y N N -1.882 -22.482 -16.989 -4.268 -3.045 1.159 C2B DE9 18 DE9 C3B C15 C 0 1 Y N N -1.490 -23.808 -17.115 -5.202 -2.084 0.927 C3B DE9 19 DE9 C4B C16 C 0 1 Y N N -2.533 -24.477 -17.743 -4.541 -0.954 0.406 C4B DE9 20 DE9 CMB C17 C 0 1 N N N -1.086 -21.374 -16.378 -4.533 -4.420 1.716 CMB DE9 21 DE9 NC N3 N 0 1 Y N N -4.749 -26.157 -19.068 -3.167 1.571 -0.345 NC DE9 22 DE9 C1C C18 C 0 1 Y N N -3.497 -26.568 -18.848 -4.480 1.344 -0.430 C1C DE9 23 DE9 C2C C19 C 0 1 Y N N -3.293 -27.764 -19.506 -5.109 2.511 -1.066 C2C DE9 24 DE9 C3C C20 C 0 1 Y N N -4.482 -28.073 -20.150 -4.125 3.415 -1.270 C3C DE9 25 DE9 C4C C21 C 0 1 Y N N -5.372 -27.056 -19.853 -2.887 2.806 -0.765 C4C DE9 26 DE9 CMC C22 C 0 1 N N N -2.037 -28.563 -19.536 -6.565 2.668 -1.420 CMC DE9 27 DE9 ND N4 N 0 1 Y N N -7.112 -24.574 -20.049 -0.279 1.445 -0.221 ND DE9 28 DE9 C1D C23 C 0 1 Y N N -7.481 -25.788 -20.487 -0.458 2.789 -0.469 C1D DE9 29 DE9 C2D C24 C 0 1 Y N N -8.730 -25.700 -21.107 0.802 3.411 -0.396 C2D DE9 30 DE9 C3D C25 C 0 1 Y N N -9.093 -24.371 -21.027 1.733 2.450 -0.157 C3D DE9 31 DE9 C4D C26 C 0 1 Y N N -8.075 -23.691 -20.376 1.069 1.213 -0.069 C4D DE9 32 DE9 CMD C27 C 0 1 N N N -9.534 -26.787 -21.746 1.072 4.885 -0.556 CMD DE9 33 DE9 CAD C28 C 0 1 N N N -10.333 -23.768 -21.590 3.217 2.671 -0.012 CAD DE9 34 DE9 CBD C29 C 0 1 N N N -10.056 -23.116 -22.905 3.551 2.937 1.457 CBD DE9 35 DE9 CGD C30 C 0 1 N N N -11.178 -22.850 -23.840 5.035 3.158 1.602 CGD DE9 36 DE9 O1D O3 O 0 1 N N N -12.323 -23.261 -23.554 5.561 3.411 2.811 O1D DE9 37 DE9 O2D O4 O 0 1 N N N -10.972 -22.219 -24.918 5.751 3.109 0.630 O2D DE9 38 DE9 H1 H1 H 0 1 N N N -9.028 -21.661 -20.439 2.796 -0.022 0.164 H1 DE9 39 DE9 H2 H2 H 0 1 N N N -3.533 -20.245 -17.083 -1.862 -4.298 1.131 H2 DE9 40 DE9 H3 H3 H 0 1 N N N -1.596 -26.504 -17.678 -6.265 0.249 0.026 H3 DE9 41 DE9 H4 H4 H 0 1 N N N -7.243 -28.004 -20.628 -1.609 4.519 -0.957 H4 DE9 42 DE9 H5 H5 H 0 1 N N N -4.243 -18.632 -17.824 1.010 -5.248 1.485 H5 DE9 43 DE9 H6 H6 H 0 1 N N N -4.994 -17.962 -19.313 -0.105 -5.411 0.108 H6 DE9 44 DE9 H7 H7 H 0 1 N N N -5.908 -17.958 -17.766 1.644 -5.248 -0.178 H7 DE9 45 DE9 H8 H8 H 0 1 N N N -7.864 -18.272 -19.250 3.712 -2.050 0.438 H8 DE9 46 DE9 H9 H9 H 0 1 N N N -8.849 -19.567 -20.011 3.359 -3.795 0.426 H9 DE9 47 DE9 H10 H10 H 0 1 N N N -6.476 -18.242 -21.298 2.798 -3.665 -1.986 H10 DE9 48 DE9 H11 H11 H 0 1 N N N -8.180 -17.707 -21.488 3.151 -1.920 -1.974 H11 DE9 49 DE9 H12 H12 H 0 1 N N N -8.807 -20.680 -23.302 6.291 -3.455 -3.085 H12 DE9 50 DE9 H13 H13 H 0 1 N N N -4.395 -23.824 -18.440 -2.487 -0.600 0.152 H13 DE9 51 DE9 H14 H14 H 0 1 N N N -0.554 -24.237 -16.788 -6.263 -2.172 1.109 H14 DE9 52 DE9 H15 H15 H 0 1 N N N -1.309 -21.311 -15.303 -4.463 -4.391 2.803 H15 DE9 53 DE9 H16 H16 H 0 1 N N N -0.013 -21.572 -16.519 -5.532 -4.744 1.424 H16 DE9 54 DE9 H17 H17 H 0 1 N N N -1.350 -20.423 -16.863 -3.795 -5.119 1.323 H17 DE9 55 DE9 H18 H18 H 0 1 N N N -4.676 -28.940 -20.764 -4.229 4.392 -1.718 H18 DE9 56 DE9 H19 H19 H 0 1 N N N -1.268 -28.062 -18.929 -7.097 3.112 -0.579 H19 DE9 57 DE9 H20 H20 H 0 1 N N N -2.231 -29.566 -19.127 -6.659 3.315 -2.292 H20 DE9 58 DE9 H21 H21 H 0 1 N N N -1.684 -28.652 -20.574 -6.992 1.691 -1.644 H21 DE9 59 DE9 H22 H22 H 0 1 N N N -6.265 -24.361 -19.562 -0.982 0.779 -0.163 H22 DE9 60 DE9 H23 H23 H 0 1 N N N -9.263 -26.867 -22.809 1.260 5.108 -1.607 H23 DE9 61 DE9 H24 H24 H 0 1 N N N -9.325 -27.742 -21.242 0.206 5.452 -0.214 H24 DE9 62 DE9 H25 H25 H 0 1 N N N -10.605 -26.552 -21.657 1.944 5.161 0.036 H25 DE9 63 DE9 H26 H26 H 0 1 N N N -10.718 -23.014 -20.888 3.751 1.784 -0.352 H26 DE9 64 DE9 H27 H27 H 0 1 N N N -11.086 -24.557 -21.730 3.517 3.529 -0.614 H27 DE9 65 DE9 H28 H28 H 0 1 N N N -9.342 -23.761 -23.438 3.017 3.825 1.796 H28 DE9 66 DE9 H29 H29 H 0 1 N N N -9.584 -22.147 -22.688 3.251 2.080 2.059 H29 DE9 67 DE9 H30 H30 H 0 1 N N N -12.928 -23.021 -24.246 6.517 3.546 2.854 H30 DE9 68 # # 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 DE9 O2D CGD DOUB N N 1 DE9 CGD O1D SING N N 2 DE9 CGD CBD SING N N 3 DE9 O1A CGA DOUB N N 4 DE9 CBD CAD SING N N 5 DE9 O2A CGA SING N N 6 DE9 CGA CBA SING N N 7 DE9 CMD C2D SING N N 8 DE9 CAD C3D SING N N 9 DE9 CBA CAA SING N N 10 DE9 C2D C3D SING Y N 11 DE9 C2D C1D DOUB Y N 12 DE9 C3D C4D DOUB Y N 13 DE9 C1D CHD SING Y N 14 DE9 C1D ND SING Y N 15 DE9 C4D CHA SING Y N 16 DE9 C4D ND SING Y N 17 DE9 CHD C4C DOUB Y N 18 DE9 C3C C4C SING Y N 19 DE9 C3C C2C DOUB Y N 20 DE9 CHA C1A DOUB Y N 21 DE9 CAA C2A SING N N 22 DE9 C4C NC SING Y N 23 DE9 CMC C2C SING N N 24 DE9 C2C C1C SING Y N 25 DE9 C1A C2A SING Y N 26 DE9 C1A NA SING Y N 27 DE9 C2A C3A DOUB Y N 28 DE9 NC C1C DOUB Y N 29 DE9 C1C CHC SING Y N 30 DE9 NA C4A DOUB Y N 31 DE9 C3A CMA SING N N 32 DE9 C3A C4A SING Y N 33 DE9 C4A CHB SING Y N 34 DE9 CHC C4B DOUB Y N 35 DE9 NB C4B SING Y N 36 DE9 NB C1B SING Y N 37 DE9 C4B C3B SING Y N 38 DE9 CHB C1B DOUB Y N 39 DE9 C1B C2B SING Y N 40 DE9 C3B C2B DOUB Y N 41 DE9 C2B CMB SING N N 42 DE9 CHA H1 SING N N 43 DE9 CHB H2 SING N N 44 DE9 CHC H3 SING N N 45 DE9 CHD H4 SING N N 46 DE9 CMA H5 SING N N 47 DE9 CMA H6 SING N N 48 DE9 CMA H7 SING N N 49 DE9 CAA H8 SING N N 50 DE9 CAA H9 SING N N 51 DE9 CBA H10 SING N N 52 DE9 CBA H11 SING N N 53 DE9 O2A H12 SING N N 54 DE9 NB H13 SING N N 55 DE9 C3B H14 SING N N 56 DE9 CMB H15 SING N N 57 DE9 CMB H16 SING N N 58 DE9 CMB H17 SING N N 59 DE9 C3C H18 SING N N 60 DE9 CMC H19 SING N N 61 DE9 CMC H20 SING N N 62 DE9 CMC H21 SING N N 63 DE9 ND H22 SING N N 64 DE9 CMD H23 SING N N 65 DE9 CMD H24 SING N N 66 DE9 CMD H25 SING N N 67 DE9 CAD H26 SING N N 68 DE9 CAD H27 SING N N 69 DE9 CBD H28 SING N N 70 DE9 CBD H29 SING N N 71 DE9 O1D H30 SING N N 72 # # 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 DE9 SMILES ACDLabs 12.01 "O=C(O)CCC5=C(c2nc5cc1c(c(c(n1)cc4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C" DE9 InChI InChI 1.03 "InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-" DE9 InChIKey InChI 1.03 VVNYLNWIIBXFLK-LMKUSPAJSA-N DE9 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" DE9 SMILES CACTVS 3.385 "Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" DE9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\nc(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)/C=C3C" DE9 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier DE9 "SYSTEMATIC NAME" ACDLabs 12.01 "3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" DE9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(5Z,10Z,14Z,19Z)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic 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 DE9 "Create component" 2015-01-21 PDBJ DE9 "Initial release" 2015-05-20 RCSB DE9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DE9 _pdbx_chem_comp_synonyms.name "deuteroporphyrin IX" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##