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        ?
##
