data_BL3
#

_chem_comp.id                                   BL3
_chem_comp.name                                 
;3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy
l]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C33 H34 N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "BILIVERDIN XIII ALPHA"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-21
_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                       582.646
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BL3
_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       3I94
_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
BL3  NA    NA    N  0  1  Y  N  N  -0.639  -19.285  42.582  -0.241   1.326  -0.417  NA    BL3   1  
BL3  NB    NB    N  0  1  N  N  N   1.675  -17.300  42.403   2.407   1.143  -1.264  NB    BL3   2  
BL3  OB    OB    O  0  1  N  N  N   3.805  -16.985  41.530   3.932  -0.370  -2.006  OB    BL3   3  
BL3  NC    NC    N  0  1  N  N  N   3.183  -20.502  39.321   2.112  -1.141   0.965  NC    BL3   4  
BL3  OC    OC    O  0  1  N  N  N   4.497  -18.587  39.159   3.601   0.421   1.681  OC    BL3   5  
BL3  ND    ND    N  0  1  N  N  N   0.564  -21.766  40.656  -0.423  -1.380  -0.096  ND    BL3   6  
BL3  C1A   C1A   C  0  1  Y  N  N  -1.546  -20.357  42.713  -1.615   1.230  -0.465  C1A   BL3   7  
BL3  O1A   O1A   O  0  1  N  N  N  -4.942  -23.193  44.757  -6.288   3.441   2.094  O1A   BL3   8  
BL3  C1B   C1B   C  0  1  N  N  N   0.711  -16.481  42.927   2.470   2.391  -0.662  C1B   BL3   9  
BL3  C1C   C1C   C  0  1  N  N  N   4.394  -19.852  39.078   3.328  -0.721   1.351  C1C   BL3  10  
BL3  C1D   C1D   C  0  1  N  N  N   1.043  -22.729  39.735  -0.155  -2.682  -0.076  C1D   BL3  11  
BL3  O1D   O1D   O  0  1  N  N  N  -5.159  -24.452  40.607  -6.333  -3.186  -1.293  O1D   BL3  12  
BL3  C2A   C2A   C  0  1  Y  N  N  -2.553  -19.920  43.623  -2.139   2.526  -0.423  C2A   BL3  13  
BL3  O2A   O2A   O  0  1  N  N  N  -3.943  -23.462  46.693  -6.152   3.525  -0.110  O2A   BL3  14  
BL3  C2B   C2B   C  0  1  N  N  N   1.193  -15.133  42.882   3.898   2.719  -0.514  C2B   BL3  15  
BL3  C2C   C2C   C  0  1  N  N  N   5.351  -20.842  38.734   4.239  -1.787   1.318  C2C   BL3  16  
BL3  C2D   C2D   C  0  1  N  N  N  -0.001  -23.678  39.564  -1.335  -3.391  -0.410  C2D   BL3  17  
BL3  O2D   O2D   O  0  1  N  N  N  -5.615  -23.441  38.740  -6.985  -3.090   0.817  O2D   BL3  18  
BL3  C3A   C3A   C  0  1  Y  N  N  -2.301  -18.628  43.974  -1.075   3.404  -0.349  C3A   BL3  19  
BL3  C3B   C3B   C  0  1  N  N  N   2.437  -15.151  42.296   4.593   1.644  -1.038  C3B   BL3  20  
BL3  C3C   C3C   C  0  1  N  N  N   4.714  -22.082  38.721   3.560  -2.918   0.893  C3C   BL3  21  
BL3  C3D   C3D   C  0  1  N  N  N  -1.031  -23.319  40.385  -2.304  -2.464  -0.626  C3D   BL3  22  
BL3  C4A   C4A   C  0  1  Y  N  N  -1.115  -18.224  43.337   0.098   2.651  -0.346  C4A   BL3  23  
BL3  C4B   C4B   C  0  1  N  N  N   2.751  -16.497  42.040   3.654   0.698  -1.488  C4B   BL3  24  
BL3  C4C   C4C   C  0  1  N  N  N   3.314  -21.840  39.093   2.171  -2.496   0.663  C4C   BL3  25  
BL3  C4D   C4D   C  0  1  N  N  N  -0.709  -22.192  41.081  -1.708  -1.194  -0.423  C4D   BL3  26  
BL3  CAA   CAA   C  0  1  N  N  N  -3.649  -20.815  44.117  -3.600   2.897  -0.453  CAA   BL3  27  
BL3  CAB   CAB   C  0  1  N  N  N   0.419  -14.013  43.332   4.470   3.942   0.072  CAB   BL3  28  
BL3  CAC   CAC   C  0  1  N  N  N   5.239  -23.333  38.467   4.117  -4.269   0.710  CAC   BL3  29  
BL3  CAD   CAD   C  0  1  N  N  N  -2.394  -23.985  40.437  -3.737  -2.735  -1.009  CAD   BL3  30  
BL3  CBA   CBA   C  0  1  N  N  N  -3.217  -21.695  45.307  -4.140   2.957   0.977  CBA   BL3  31  
BL3  CBB   CBB   C  0  1  N  N  N   0.916  -12.772  43.663   5.340   3.855   1.075  CBB   BL3  32  
BL3  CBC   CBC   C  0  1  N  N  N   6.529  -23.766  38.366   5.261  -4.433   0.051  CBC   BL3  33  
BL3  CBD   CBD   C  0  1  N  N  N  -3.381  -23.321  39.508  -4.606  -2.756   0.250  CBD   BL3  34  
BL3  CGA   CGA   C  0  1  N  N  N  -4.103  -22.836  45.629  -5.601   3.329   0.947  CGA   BL3  35  
BL3  CGD   CGD   C  0  1  N  N  N  -4.803  -23.787  39.634  -6.038  -3.026  -0.132  CGD   BL3  36  
BL3  CHA   CHA   C  0  1  N  N  N  -1.530  -21.564  42.042  -2.354   0.046  -0.543  CHA   BL3  37  
BL3  CHB   CHB   C  0  1  N  N  N  -0.517  -16.923  43.410   1.413   3.166  -0.281  CHB   BL3  38  
BL3  CHD   CHD   C  0  1  N  N  N   2.325  -22.802  39.198   1.141  -3.282   0.237  CHD   BL3  39  
BL3  CMA   CMA   C  0  1  N  N  N  -3.083  -17.761  44.900  -1.166   4.906  -0.283  CMA   BL3  40  
BL3  CMB   CMB   C  0  1  N  N  N   3.428  -14.052  41.988   6.092   1.510  -1.114  CMB   BL3  41  
BL3  CMC   CMC   C  0  1  N  N  N   6.774  -20.489  38.460   5.700  -1.715   1.680  CMC   BL3  42  
BL3  CMD   CMD   C  0  1  N  N  N   0.065  -24.849  38.621  -1.486  -4.887  -0.506  CMD   BL3  43  
BL3  HNA   HNA   H  0  1  N  N  N   0.201  -19.289  42.039   0.381   0.581  -0.428  HNA   BL3  44  
BL3  HNB   HNB   H  0  1  N  N  N   1.616  -18.293  42.300   1.591   0.666  -1.485  HNB   BL3  45  
BL3  HNC   HNC   H  0  1  N  N  N   2.341  -20.052  39.619   1.317  -0.587   0.910  HNC   BL3  46  
BL3  HO1A  HO1A  H  0  0  N  N  N  -5.393  -23.975  45.052  -7.222   3.681   2.025  HO1A  BL3  47  
BL3  HO2D  HO2D  H  0  0  N  N  N  -6.480  -23.770  38.953  -7.890  -3.266   0.523  HO2D  BL3  48  
BL3  HAA   HAA   H  0  1  N  N  N  -4.491  -20.185  44.441  -3.717   3.872  -0.927  HAA   BL3  49  
BL3  HAAA  HAAA  H  0  0  N  N  N  -3.955  -21.475  43.292  -4.153   2.148  -1.019  HAAA  BL3  50  
BL3  HAB   HAB   H  0  1  N  N  N  -0.648  -14.155  43.419   4.184   4.910  -0.311  HAB   BL3  51  
BL3  HAC   HAC   H  0  1  N  N  N   4.498  -24.105  38.323   3.597  -5.127   1.110  HAC   BL3  52  
BL3  HAD   HAD   H  0  1  N  N  N  -2.283  -25.038  40.139  -4.088  -1.951  -1.679  HAD   BL3  53  
BL3  HADA  HADA  H  0  0  N  N  N  -2.779  -23.919  41.465  -3.803  -3.700  -1.512  HADA  BL3  54  
BL3  HBA   HBA   H  0  1  N  N  N  -2.226  -22.108  45.066  -4.023   1.983   1.451  HBA   BL3  55  
BL3  HBAA  HBAA  H  0  0  N  N  N  -3.180  -21.048  46.196  -3.587   3.706   1.544  HBAA  BL3  56  
BL3  HBB   HBB   H  0  1  N  N  N   0.246  -11.992  43.993   5.700   4.752   1.557  HBB   BL3  57  
BL3  HBBA  HBBA  H  0  0  N  N  N   1.976  -12.579  43.593   5.688   2.888   1.406  HBBA  BL3  58  
BL3  HBC   HBC   H  0  1  N  N  N   6.735  -24.806  38.158   5.714  -5.411  -0.009  HBC   BL3  59  
BL3  HBCA  HBCA  H  0  0  N  N  N   7.344  -23.069  38.494   5.736  -3.588  -0.424  HBCA  BL3  60  
BL3  HBD   HBD   H  0  1  N  N  N  -3.366  -22.243  39.725  -4.254  -3.540   0.921  HBD   BL3  61  
BL3  HBDA  HBDA  H  0  0  N  N  N  -3.056  -23.527  38.478  -4.540  -1.791   0.753  HBDA  BL3  62  
BL3  HHA   HHA   H  0  1  N  N  N  -2.362  -22.190  42.327  -3.423   0.086  -0.696  HHA   BL3  63  
BL3  HHB   HHB   H  0  1  N  N  N  -1.108  -16.174  43.916   1.581   4.174   0.071  HHB   BL3  64  
BL3  HHD   HHD   H  0  1  N  N  N   2.592  -23.769  38.797   1.283  -4.347   0.131  HHD   BL3  65  
BL3  HMA   HMA   H  0  1  N  N  N  -2.712  -17.892  45.927  -1.221   5.222   0.758  HMA   BL3  66  
BL3  HMAA  HMAA  H  0  0  N  N  N  -2.969  -16.709  44.600  -0.284   5.345  -0.750  HMAA  BL3  67  
BL3  HMAB  HMAB  H  0  0  N  N  N  -4.146  -18.042  44.856  -2.060   5.240  -0.811  HMAB  BL3  68  
BL3  HMB   HMB   H  0  1  N  N  N   4.319  -14.484  41.509   6.452   0.955  -0.247  HMB   BL3  69  
BL3  HMBA  HMBA  H  0  0  N  N  N   2.965  -13.321  41.309   6.364   0.977  -2.025  HMBA  BL3  70  
BL3  HMBB  HMBB  H  0  0  N  N  N   3.722  -13.551  42.922   6.545   2.501  -1.124  HMBB  BL3  71  
BL3  HMC   HMC   H  0  1  N  N  N   7.338  -21.401  38.215   5.931  -0.722   2.065  HMC   BL3  72  
BL3  HMCA  HMCA  H  0  0  N  N  N   6.821  -19.790  37.612   5.922  -2.461   2.443  HMCA  BL3  73  
BL3  HMCB  HMCB  H  0  0  N  N  N   7.212  -20.016  39.351   6.304  -1.911   0.794  HMCB  BL3  74  
BL3  HMD   HMD   H  0  1  N  N  N  -0.871  -25.423  38.682  -0.533  -5.364  -0.277  HMD   BL3  75  
BL3  HMDA  HMDA  H  0  0  N  N  N   0.204  -24.484  37.593  -2.241  -5.222   0.205  HMDA  BL3  76  
BL3  HMDB  HMDB  H  0  0  N  N  N   0.910  -25.496  38.899  -1.794  -5.157  -1.516  HMDB  BL3  77  
#   #
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
BL3  NA   C1A   SING  Y  N   1  
BL3  NA   C4A   SING  Y  N   2  
BL3  NB   C1B   SING  N  N   3  
BL3  NB   C4B   SING  N  N   4  
BL3  OB   C4B   DOUB  N  N   5  
BL3  NC   C1C   SING  N  N   6  
BL3  NC   C4C   SING  N  N   7  
BL3  OC   C1C   DOUB  N  N   8  
BL3  ND   C1D   DOUB  N  N   9  
BL3  ND   C4D   SING  N  N  10  
BL3  C1A  C2A   DOUB  Y  N  11  
BL3  C1A  CHA   SING  N  N  12  
BL3  O1A  CGA   SING  N  N  13  
BL3  C1B  C2B   SING  N  N  14  
BL3  C1B  CHB   DOUB  N  N  15  
BL3  C1C  C2C   SING  N  N  16  
BL3  C1D  C2D   SING  N  N  17  
BL3  C1D  CHD   SING  N  N  18  
BL3  O1D  CGD   DOUB  N  Z  19  
BL3  C2A  C3A   SING  Y  N  20  
BL3  C2A  CAA   SING  N  N  21  
BL3  O2A  CGA   DOUB  N  N  22  
BL3  C2B  C3B   DOUB  N  N  23  
BL3  C2B  CAB   SING  N  N  24  
BL3  C2C  C3C   DOUB  N  N  25  
BL3  C2C  CMC   SING  N  N  26  
BL3  C2D  C3D   DOUB  N  N  27  
BL3  C2D  CMD   SING  N  N  28  
BL3  O2D  CGD   SING  N  N  29  
BL3  C3A  C4A   DOUB  Y  N  30  
BL3  C3A  CMA   SING  N  N  31  
BL3  C3B  C4B   SING  N  N  32  
BL3  C3B  CMB   SING  N  N  33  
BL3  C3C  C4C   SING  N  N  34  
BL3  C3C  CAC   SING  N  N  35  
BL3  C3D  C4D   SING  N  N  36  
BL3  C3D  CAD   SING  N  N  37  
BL3  C4A  CHB   SING  N  N  38  
BL3  C4C  CHD   DOUB  N  N  39  
BL3  C4D  CHA   DOUB  N  N  40  
BL3  CAA  CBA   SING  N  N  41  
BL3  CAB  CBB   DOUB  N  N  42  
BL3  CAC  CBC   DOUB  N  N  43  
BL3  CAD  CBD   SING  N  Z  44  
BL3  CBA  CGA   SING  N  Z  45  
BL3  CBD  CGD   SING  N  N  46  
BL3  NA   HNA   SING  N  N  47  
BL3  NB   HNB   SING  N  N  48  
BL3  NC   HNC   SING  N  N  49  
BL3  O1A  HO1A  SING  N  N  50  
BL3  O2D  HO2D  SING  N  N  51  
BL3  CAA  HAA   SING  N  N  52  
BL3  CAA  HAAA  SING  N  N  53  
BL3  CAB  HAB   SING  N  N  54  
BL3  CAC  HAC   SING  N  N  55  
BL3  CAD  HAD   SING  N  N  56  
BL3  CAD  HADA  SING  N  N  57  
BL3  CBA  HBA   SING  N  N  58  
BL3  CBA  HBAA  SING  N  N  59  
BL3  CBB  HBB   SING  N  N  60  
BL3  CBB  HBBA  SING  N  N  61  
BL3  CBC  HBC   SING  N  N  62  
BL3  CBC  HBCA  SING  N  N  63  
BL3  CBD  HBD   SING  N  N  64  
BL3  CBD  HBDA  SING  N  N  65  
BL3  CHA  HHA   SING  N  N  66  
BL3  CHB  HHB   SING  N  N  67  
BL3  CHD  HHD   SING  N  N  68  
BL3  CMA  HMA   SING  N  N  69  
BL3  CMA  HMAA  SING  N  N  70  
BL3  CMA  HMAB  SING  N  N  71  
BL3  CMB  HMB   SING  N  N  72  
BL3  CMB  HMBA  SING  N  N  73  
BL3  CMB  HMBB  SING  N  N  74  
BL3  CMC  HMC   SING  N  N  75  
BL3  CMC  HMCA  SING  N  N  76  
BL3  CMC  HMCB  SING  N  N  77  
BL3  CMD  HMD   SING  N  N  78  
BL3  CMD  HMDA  SING  N  N  79  
BL3  CMD  HMDB  SING  N  N  80  
#   #
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
BL3  SMILES_CANONICAL  CACTVS                3.352  "Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C=C)C"  
BL3  SMILES            CACTVS                3.352  "Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C=C)C"  
BL3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C)C=C)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O"  
BL3  SMILES            "OpenEye OEToolkits"  1.7.0  "Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O"  
BL3  InChI             InChI                 1.03   "InChI=1S/C33H34N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-"  
BL3  InChIKey          InChI                 1.03   JXYQCWFZZAWTEC-SRVCBVSDSA-N  
#
_pdbx_chem_comp_identifier.comp_id          BL3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-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
BL3  "Create component"      2009-07-21  PDBJ  
BL3  "Modify aromatic_flag"  2011-06-04  RCSB  
BL3  "Modify descriptor"     2011-06-04  RCSB  
BL3  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BL3
_pdbx_chem_comp_synonyms.name        "BILIVERDIN XIII ALPHA"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
