data_PEB
# 
_chem_comp.id                                    PEB 
_chem_comp.name                                  PHYCOERYTHROBILIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        588.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QGW 
_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 
PEB CHC  CHC  C 0 1 N N N -11.822 28.683 48.241 -0.313 0.664  -2.949 CHC  PEB 1  
PEB NC   NC   N 0 1 Y N N -11.620 26.293 49.108 -0.396 0.159  -0.462 NC   PEB 2  
PEB C1C  C1C  C 0 1 Y N N -11.769 25.674 50.342 -1.292 0.305  0.578  C1C  PEB 3  
PEB C2C  C2C  C 0 1 Y N N -12.262 26.579 51.339 -2.442 0.889  0.054  C2C  PEB 4  
PEB C3C  C3C  C 0 1 Y N N -12.376 27.844 50.687 -2.210 1.094  -1.303 C3C  PEB 5  
PEB C4C  C4C  C 0 1 Y N N -11.993 27.617 49.297 -0.962 0.638  -1.589 C4C  PEB 6  
PEB CMC  CMC  C 0 1 N N N -12.675 29.175 51.365 -3.175 1.707  -2.284 CMC  PEB 7  
PEB CAC  CAC  C 0 1 N N N -12.640 26.258 52.757 -3.695 1.241  0.814  CAC  PEB 8  
PEB CBC  CBC  C 0 1 N N N -11.589 26.849 53.690 -4.661 0.055  0.781  CBC  PEB 9  
PEB CGC  CGC  C 0 1 N N N -10.245 26.166 53.557 -5.914 0.408  1.540  CGC  PEB 10 
PEB O1C  O1C  O 0 1 N N N -9.290  26.837 53.131 -6.023 1.495  2.055  O1C  PEB 11 
PEB O2C  O2C  O 0 1 N N N -10.155 24.944 53.798 -6.909 -0.486 1.645  O2C  PEB 12 
PEB ND   ND   N 0 1 N N N -14.263 29.320 48.200 -2.084 -0.748 -3.904 ND   PEB 13 
PEB C1D  C1D  C 0 1 N N R -13.124 28.841 47.399 -0.635 -0.633 -3.692 C1D  PEB 14 
PEB C2D  C2D  C 0 1 N N N -12.881 29.903 46.359 -0.011 -0.614 -5.068 C2D  PEB 15 
PEB C3D  C3D  C 0 1 N N N -13.831 30.949 46.574 -1.019 -0.707 -5.954 C3D  PEB 16 
PEB C4D  C4D  C 0 1 N N N -14.684 30.532 47.718 -2.301 -0.791 -5.231 C4D  PEB 17 
PEB CMD  CMD  C 0 1 N N N -11.816 29.812 45.288 1.457  -0.508 -5.388 CMD  PEB 18 
PEB CAD  CAD  C 0 1 N N N -13.923 32.105 45.800 -0.865 -0.725 -7.424 CAD  PEB 19 
PEB CBD  CBD  C 0 1 N N N -14.972 32.997 45.925 -1.935 -0.822 -8.201 CBD  PEB 20 
PEB OD   OD   O 0 1 N N N -15.584 31.138 48.211 -3.393 -0.885 -5.757 OD   PEB 21 
PEB NA   NA   N 0 1 N N N -8.680  19.991 46.627 3.264  0.613  -0.073 NA   PEB 22 
PEB C1A  C1A  C 0 1 N N N -7.902  19.251 45.764 3.855  1.038  -1.197 C1A  PEB 23 
PEB C2A  C2A  C 0 1 N N R -8.402  19.418 44.392 5.321  0.669  -1.170 C2A  PEB 24 
PEB C3A  C3A  C 0 1 N N R -9.329  20.628 44.465 5.503  -0.055 0.177  C3A  PEB 25 
PEB C4A  C4A  C 0 1 N N N -9.582  20.802 45.957 4.121  -0.033 0.793  C4A  PEB 26 
PEB CMA  CMA  C 0 1 N N N -7.207  19.679 43.482 5.662  -0.266 -2.331 CMA  PEB 27 
PEB CBA  CBA  C 0 1 N N N -11.530 21.406 43.342 7.888  0.648  0.425  CBA  PEB 28 
PEB OA   OA   O 0 1 N N N -7.029  18.473 46.100 3.299  1.627  -2.100 OA   PEB 29 
PEB CHA  CHA  C 0 1 N N N -10.410 21.728 46.507 3.784  -0.552 1.982  CHA  PEB 30 
PEB CAA  CAA  C 0 1 N N N -10.616 20.277 43.725 6.497  0.698  1.062  CAA  PEB 31 
PEB NB   NB   N 0 1 N N N -10.972 23.262 48.281 1.342  -0.207 1.658  NB   PEB 32 
PEB C1B  C1B  C 0 1 N N N -10.672 21.986 47.838 2.375  -0.571 2.403  C1B  PEB 33 
PEB C2B  C2B  C 0 1 N N N -10.810 21.097 48.987 1.899  -0.987 3.667  C2B  PEB 34 
PEB C3B  C3B  C 0 1 N N N -11.098 21.895 50.103 0.546  -0.848 3.649  C3B  PEB 35 
PEB C4B  C4B  C 0 1 N N N -11.227 23.272 49.642 0.205  -0.355 2.365  C4B  PEB 36 
PEB CHB  CHB  C 0 1 N N N -11.557 24.332 50.421 -1.084 -0.071 1.912  CHB  PEB 37 
PEB CMB  CMB  C 0 1 N N N -10.563 19.596 49.012 2.734  -1.483 4.820  CMB  PEB 38 
PEB CAB  CAB  C 0 1 N N N -11.138 21.421 51.504 -0.405 -1.163 4.774  CAB  PEB 39 
PEB CBB  CBB  C 0 1 N N N -12.555 21.488 52.035 -0.601 0.082  5.640  CBB  PEB 40 
PEB CGB  CGB  C 0 1 N N N -13.508 20.467 51.508 -1.552 -0.232 6.765  CGB  PEB 41 
PEB O1B  O1B  O 0 1 N N N -13.010 19.343 51.302 -2.026 -1.340 6.864  O1B  PEB 42 
PEB O2B  O2B  O 0 1 N N N -14.677 20.837 51.224 -1.875 0.716  7.658  O2B  PEB 43 
PEB HHC1 1HHC H 0 0 N N N -11.496 29.653 48.683 -0.694 1.512  -3.518 HHC1 PEB 44 
PEB HHC2 2HHC H 0 0 N N N -10.934 28.485 47.595 0.766  0.758  -2.835 HHC2 PEB 45 
PEB HNC  HNC  H 0 1 N N N -11.301 25.862 48.239 0.491  -0.224 -0.393 HNC  PEB 46 
PEB HMC1 1HMC H 0 0 N N N -12.764 30.162 50.855 -3.794 0.924  -2.723 HMC1 PEB 47 
PEB HMC2 2HMC H 0 0 N N N -13.619 29.030 51.940 -3.811 2.426  -1.767 HMC2 PEB 48 
PEB HMC3 3HMC H 0 0 N N N -11.908 29.300 52.164 -2.619 2.215  -3.072 HMC3 PEB 49 
PEB HAC1 1HAC H 0 0 N N N -13.672 26.595 53.009 -3.440 1.474  1.847  HAC1 PEB 50 
PEB HAC2 2HAC H 0 0 N N N -12.789 25.165 52.921 -4.168 2.108  0.352  HAC2 PEB 51 
PEB HBC1 1HBC H 0 0 N N N -11.495 27.950 53.542 -4.916 -0.176 -0.252 HBC1 PEB 52 
PEB HBC2 2HBC H 0 0 N N N -11.940 26.839 54.748 -4.188 -0.811 1.242  HBC2 PEB 53 
PEB HOC2 2HOC H 0 0 N N N -9.311  24.515 53.714 -7.713 -0.260 2.133  HOC2 PEB 54 
PEB HND  HND  H 0 1 N N N -14.708 28.864 48.996 -2.762 -0.786 -3.211 HND  PEB 55 
PEB H1D1 1H1D H 0 0 N N N -13.364 27.838 46.974 -0.270 -1.490 -3.127 H1D1 PEB 56 
PEB HMD1 1HMD H 0 0 N N N -11.636 30.598 44.518 1.595  -0.519 -6.469 HMD1 PEB 57 
PEB HMD2 2HMD H 0 0 N N N -10.845 29.634 45.806 1.852  0.422  -4.980 HMD2 PEB 58 
PEB HMD3 3HMD H 0 0 N N N -11.980 28.853 44.743 1.987  -1.352 -4.945 HMD3 PEB 59 
PEB HAD1 1HAD H 0 0 N N N -13.134 32.322 45.059 0.118  -0.659 -7.864 HAD1 PEB 60 
PEB HBD1 1HBD H 0 0 N N N -15.760 32.779 46.665 -1.822 -0.834 -9.275 HBD1 PEB 61 
PEB HBD2 2HBD H 0 0 N N N -15.044 33.911 45.312 -2.919 -0.888 -7.761 HBD2 PEB 62 
PEB HNA  HNA  H 0 1 N N N -8.597  19.944 47.642 2.322  0.747  0.113  HNA  PEB 63 
PEB H2A1 1H2A H 0 0 N N N -8.941  18.529 43.990 5.940  1.565  -1.208 H2A1 PEB 64 
PEB H3A1 1H3A H 0 0 N N N -8.917  21.558 44.008 5.835  -1.081 0.018  H3A1 PEB 65 
PEB HMA1 1HMA H 0 0 N N N -7.586  19.805 42.441 5.528  0.261  -3.275 HMA1 PEB 66 
PEB HMA2 2HMA H 0 0 N N N -6.586  20.540 43.822 6.698  -0.593 -2.242 HMA2 PEB 67 
PEB HMA3 3HMA H 0 0 N N N -6.423  18.889 43.562 5.004  -1.134 -2.304 HMA3 PEB 68 
PEB HBA1 1HBA H 0 0 N N N -12.470 21.149 42.801 8.583  1.237  1.023  HBA1 PEB 69 
PEB HBA2 2HBA H 0 0 N N N -11.779 22.001 44.250 8.230  -0.385 0.383  HBA2 PEB 70 
PEB HBA3 3HBA H 0 0 N N N -10.958 22.157 42.748 7.840  1.056  -0.583 HBA3 PEB 71 
PEB HHA1 1HHA H 0 0 N N N -10.942 22.356 45.772 4.547  -0.957 2.631  HHA1 PEB 72 
PEB HAA1 1HAA H 0 0 N N N -10.366 19.681 42.816 6.532  0.233  2.048  HAA1 PEB 73 
PEB HAA2 2HAA H 0 0 N N N -11.188 19.525 44.318 6.181  1.737  1.161  HAA2 PEB 74 
PEB HHB1 1HHB H 0 0 N N N -11.699 23.990 51.460 -1.922 -0.142 2.590  HHB1 PEB 75 
PEB HMB1 1HMB H 0 0 N N N -10.668 18.916 49.889 3.785  -1.483 4.533  HMB1 PEB 76 
PEB HMB2 2HMB H 0 0 N N N -11.201 19.163 48.207 2.591  -0.828 5.679  HMB2 PEB 77 
PEB HMB3 3HMB H 0 0 N N N -9.527  19.445 48.626 2.428  -2.496 5.080  HMB3 PEB 78 
PEB HAB1 1HAB H 0 0 N N N -10.699 20.401 51.612 -1.365 -1.473 4.361  HAB1 PEB 79 
PEB HAB2 2HAB H 0 0 N N N -10.422 21.976 52.153 0.006  -1.968 5.383  HAB2 PEB 80 
PEB HBB1 1HBB H 0 0 N N N -12.541 21.450 53.149 0.358  0.392  6.053  HBB1 PEB 81 
PEB HBB2 2HBB H 0 0 N N N -12.970 22.509 51.871 -1.012 0.887  5.031  HBB2 PEB 82 
PEB HOB2 2HOB H 0 0 N N N -15.283 20.187 50.888 -2.485 0.514  8.379  HOB2 PEB 83 
# 
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 
PEB CHC C4C  SING N N 1  
PEB CHC C1D  SING N N 2  
PEB CHC HHC1 SING N N 3  
PEB CHC HHC2 SING N N 4  
PEB NC  C1C  SING Y N 5  
PEB NC  C4C  SING Y N 6  
PEB NC  HNC  SING N N 7  
PEB C1C C2C  DOUB Y N 8  
PEB C1C CHB  SING N N 9  
PEB C2C C3C  SING Y N 10 
PEB C2C CAC  SING N N 11 
PEB C3C C4C  DOUB Y N 12 
PEB C3C CMC  SING N N 13 
PEB CMC HMC1 SING N N 14 
PEB CMC HMC2 SING N N 15 
PEB CMC HMC3 SING N N 16 
PEB CAC CBC  SING N N 17 
PEB CAC HAC1 SING N N 18 
PEB CAC HAC2 SING N N 19 
PEB CBC CGC  SING N N 20 
PEB CBC HBC1 SING N N 21 
PEB CBC HBC2 SING N N 22 
PEB CGC O1C  DOUB N N 23 
PEB CGC O2C  SING N N 24 
PEB O2C HOC2 SING N N 25 
PEB ND  C1D  SING N N 26 
PEB ND  C4D  SING N N 27 
PEB ND  HND  SING N N 28 
PEB C1D C2D  SING N N 29 
PEB C1D H1D1 SING N N 30 
PEB C2D C3D  DOUB N N 31 
PEB C2D CMD  SING N N 32 
PEB C3D C4D  SING N N 33 
PEB C3D CAD  SING N N 34 
PEB C4D OD   DOUB N N 35 
PEB CMD HMD1 SING N N 36 
PEB CMD HMD2 SING N N 37 
PEB CMD HMD3 SING N N 38 
PEB CAD CBD  DOUB N N 39 
PEB CAD HAD1 SING N N 40 
PEB CBD HBD1 SING N N 41 
PEB CBD HBD2 SING N N 42 
PEB NA  C1A  SING N N 43 
PEB NA  C4A  SING N N 44 
PEB NA  HNA  SING N N 45 
PEB C1A C2A  SING N N 46 
PEB C1A OA   DOUB N N 47 
PEB C2A C3A  SING N N 48 
PEB C2A CMA  SING N N 49 
PEB C2A H2A1 SING N N 50 
PEB C3A C4A  SING N N 51 
PEB C3A CAA  SING N N 52 
PEB C3A H3A1 SING N N 53 
PEB C4A CHA  DOUB N Z 54 
PEB CMA HMA1 SING N N 55 
PEB CMA HMA2 SING N N 56 
PEB CMA HMA3 SING N N 57 
PEB CBA CAA  SING N N 58 
PEB CBA HBA1 SING N N 59 
PEB CBA HBA2 SING N N 60 
PEB CBA HBA3 SING N N 61 
PEB CHA C1B  SING N N 62 
PEB CHA HHA1 SING N N 63 
PEB CAA HAA1 SING N N 64 
PEB CAA HAA2 SING N N 65 
PEB NB  C1B  DOUB N N 66 
PEB NB  C4B  SING N N 67 
PEB C1B C2B  SING N N 68 
PEB C2B C3B  DOUB N N 69 
PEB C2B CMB  SING N N 70 
PEB C3B C4B  SING N N 71 
PEB C3B CAB  SING N N 72 
PEB C4B CHB  DOUB N Z 73 
PEB CHB HHB1 SING N N 74 
PEB CMB HMB1 SING N N 75 
PEB CMB HMB2 SING N N 76 
PEB CMB HMB3 SING N N 77 
PEB CAB CBB  SING N N 78 
PEB CAB HAB1 SING N N 79 
PEB CAB HAB2 SING N N 80 
PEB CBB CGB  SING N N 81 
PEB CBB HBB1 SING N N 82 
PEB CBB HBB2 SING N N 83 
PEB CGB O1B  DOUB N N 84 
PEB CGB O2B  SING N N 85 
PEB O2B HOB2 SING N N 86 
# 
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 
PEB InChI            InChI                1.02b 
;InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1/f/h36-38,40H
;
PEB InChIKey         InChI                1.02b NKCBCVIFPXGHAV-AZBHTCPLDC 
PEB SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1[C@@H](C)C(=O)N\C1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O 
PEB SMILES           CACTVS               3.341 CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O 
PEB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=N/C(=C\c3c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C 
PEB SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           PEB 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid" 
# 
