data_PFG
# 
_chem_comp.id                                    PFG 
_chem_comp.name                                  "10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H44 N8 O15" 
_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                        864.811 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PFG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BBQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PFG N1   N1   N 0 1 Y N N 13.205 18.640 30.577 -5.870  -4.730  -6.236 N1   PFG 1   
PFG C2   C2   C 0 1 Y N N 12.932 19.467 31.588 -5.210  -3.641  -6.760 C2   PFG 2   
PFG NA2  NA2  N 0 1 N N N 11.998 20.402 31.512 -6.049  -2.750  -7.381 NA2  PFG 3   
PFG N3   N3   N 0 1 Y N N 13.612 19.367 32.731 -3.919  -3.444  -6.693 N3   PFG 4   
PFG C4   C4   C 0 1 Y N N 14.607 18.494 32.878 -3.119  -4.377  -6.056 C4   PFG 5   
PFG O4   O4   O 0 1 N N N 15.378 18.584 34.007 -1.903  -4.249  -5.960 O4   PFG 6   
PFG C4A  C4A  C 0 1 Y N N 14.870 17.553 31.885 -3.756  -5.584  -5.462 C4A  PFG 7   
PFG C5   C5   C 0 1 Y N N 15.791 16.509 32.057 -2.994  -6.556  -4.808 C5   PFG 8   
PFG C6   C6   C 0 1 Y N N 16.035 15.589 31.034 -3.631  -7.668  -4.269 C6   PFG 9   
PFG C7   C7   C 0 1 Y N N 15.341 15.748 29.842 -5.010  -7.820  -4.373 C7   PFG 10  
PFG C8   C8   C 0 1 Y N N 14.426 16.787 29.698 -5.768  -6.847  -5.027 C8   PFG 11  
PFG C8A  C8A  C 0 1 Y N N 14.162 17.688 30.708 -5.145  -5.723  -5.576 C8A  PFG 12  
PFG C9   C9   C 0 1 N N N 16.894 14.358 31.227 -2.822  -8.718  -3.565 C9   PFG 13  
PFG N10  N10  N 0 1 N N S 17.079 13.807 32.583 -2.690  -8.443  -2.148 N10  PFG 14  
PFG CP1  CP1  C 0 1 N N N 18.469 13.740 32.995 -1.479  -7.813  -1.662 CP1  PFG 15  
PFG CP2  CP2  C 0 1 N N N 18.768 14.980 33.747 -1.684  -6.375  -1.471 CP2  PFG 16  
PFG CP3  CP3  C 0 1 N N N 19.088 16.004 34.302 -1.848  -5.196  -1.314 CP3  PFG 17  
PFG C11  C11  C 0 1 Y N N 16.106 13.601 33.504 -5.737  -9.486  0.498  C11  PFG 18  
PFG C12  C12  C 0 1 Y N N 14.778 13.386 33.115 -4.599  -8.887  0.996  C12  PFG 19  
PFG C13  C13  C 0 1 Y N N 13.760 13.316 34.055 -3.579  -8.538  0.111  C13  PFG 20  
PFG C14  C14  C 0 1 Y N N 13.999 13.424 35.412 -3.721  -8.795  -1.253 C14  PFG 21  
PFG C15  C15  C 0 1 Y N N 15.308 13.640 35.825 -4.883  -9.402  -1.731 C15  PFG 22  
PFG C16  C16  C 0 1 Y N N 16.345 13.722 34.882 -5.902  -9.751  -0.846 C16  PFG 23  
PFG C    C    C 0 1 N N N 12.904 13.166 36.362 -6.824  -9.857  1.441  C    PFG 24  
PFG O    O    O 0 1 N N N 11.716 13.019 35.994 -6.546  -10.084 2.616  O    PFG 25  
PFG NP1  NP1  N 0 1 N N N 13.240 13.053 37.672 -8.105  -9.896  0.909  NP1  PFG 26  
PFG CA1  CA1  C 0 1 N N S 12.344 12.634 38.783 -9.265  -10.215 1.702  CA1  PFG 27  
PFG CB1  CB1  C 0 1 N N N 11.951 11.144 38.634 -10.544 -9.584  1.146  CB1  PFG 28  
PFG CG1  CG1  C 0 1 N N N 13.096 10.148 38.509 -10.512 -8.054  1.134  CG1  PFG 29  
PFG CD1  CD1  C 0 1 N N N 12.605 8.810  37.994 -11.794 -7.423  0.618  CD1  PFG 30  
PFG OE1  OE1  O 0 1 N N N 12.515 8.627  36.770 -12.757 -8.076  0.225  OE1  PFG 31  
PFG CT1  CT1  C 0 1 N N N 12.997 12.847 40.157 -9.383  -11.726 1.705  CT1  PFG 32  
PFG O11  O11  O 0 1 N N N 12.292 12.844 41.152 -9.113  -12.457 0.761  O11  PFG 33  
PFG O21  O21  O 0 1 N N N 14.207 13.021 40.256 -9.881  -12.193 2.880  O21  PFG 34  
PFG NP2  NP2  N 0 1 N N N 12.953 7.820  38.833 -11.720 -6.037  0.624  NP2  PFG 35  
PFG CA2  CA2  C 0 1 N N S 12.171 6.557  39.000 -12.798 -5.197  0.157  CA2  PFG 36  
PFG CB2  CB2  C 0 1 N N N 12.250 6.138  40.495 -13.741 -4.775  1.286  CB2  PFG 37  
PFG CG2  CG2  C 0 1 N N N 11.729 4.722  40.925 -13.036 -4.032  2.422  CG2  PFG 38  
PFG CD2  CD2  C 0 1 N N N 11.944 4.316  42.401 -13.962 -3.644  3.563  CD2  PFG 39  
PFG OE2  OE2  O 0 1 N N N 11.827 5.134  43.331 -15.167 -3.882  3.564  OE2  PFG 40  
PFG CT2  CT2  C 0 1 N N N 10.703 6.597  38.552 -12.152 -3.977  -0.471 CT2  PFG 41  
PFG O12  O12  O 0 1 N N N 9.981  7.514  38.983 -11.131 -3.433  -0.070 O12  PFG 42  
PFG O22  O22  O 0 1 N N N 10.307 5.688  37.798 -12.872 -3.508  -1.523 O22  PFG 43  
PFG NP3  NP3  N 0 1 N N N 12.591 3.156  42.568 -13.281 -2.974  4.569  NP3  PFG 44  
PFG CA3  CA3  C 0 1 N N S 13.135 2.647  43.858 -13.936 -2.473  5.754  CA3  PFG 45  
PFG CB3  CB3  C 0 1 N N N 11.965 1.861  44.493 -12.989 -2.388  6.954  CB3  PFG 46  
PFG CG3  CG3  C 0 1 N N N 12.319 0.728  45.445 -12.429 -3.745  7.384  CG3  PFG 47  
PFG CD3  CD3  C 0 1 N N N 11.190 -0.277 45.581 -13.502 -4.754  7.759  CD3  PFG 48  
PFG OE3  OE3  O 0 1 N N N 10.987 -1.167 44.737 -14.703 -4.499  7.741  OE3  PFG 49  
PFG CT3  CT3  C 0 1 N N N 14.405 1.799  43.574 -14.466 -1.096  5.406  CT3  PFG 50  
PFG O13  O13  O 0 1 N N N 14.717 1.601  42.385 -13.908 -0.289  4.673  O13  PFG 51  
PFG O23  O23  O 0 1 N N N 15.163 1.458  44.487 -15.632 -0.824  6.048  O23  PFG 52  
PFG NP4  NP4  N 0 1 N N N 10.196 0.242  46.314 -12.950 -5.968  8.141  NP4  PFG 53  
PFG CA4  CA4  C 0 1 N N R ?      ?      ?      -13.754 -7.089  8.571  CA4  PFG 54  
PFG CB4  CB4  C 0 1 N N N ?      ?      ?      -14.001 -7.077  10.089 CB4  PFG 55  
PFG CG4  CG4  C 0 1 N N N ?      ?      ?      -12.753 -7.075  10.976 CG4  PFG 56  
PFG CD4  CD4  C 0 1 N N N ?      ?      ?      -13.051 -6.966  12.451 CD4  PFG 57  
PFG OE4  OE4  O 0 1 N N N ?      ?      ?      -14.182 -6.966  12.921 OE4  PFG 58  
PFG OE   OE   O 0 1 N N N ?      ?      ?      -11.929 -6.880  13.207 OE   PFG 59  
PFG CT4  CT4  C 0 1 N N N ?      ?      ?      -13.069 -8.364  8.111  CT4  PFG 60  
PFG O14  O14  O 0 1 N N N ?      ?      ?      -13.517 -9.496  8.238  O14  PFG 61  
PFG O24  O24  O 0 1 N N N ?      ?      ?      -11.868 -8.113  7.526  O24  PFG 62  
PFG HN1  HN1  H 0 1 N N N 12.701 18.723 29.717 -6.874  -4.832  -6.320 HN1  PFG 63  
PFG HN21 1HN2 H 0 0 N N N 11.937 20.922 32.364 -6.842  -3.107  -7.859 HN21 PFG 64  
PFG HN22 2HN2 H 0 0 N N N 11.428 20.567 30.707 -5.829  -1.783  -7.326 HN22 PFG 65  
PFG H5   H5   H 0 1 N N N 16.319 16.415 32.994 -1.916  -6.453  -4.717 H5   PFG 66  
PFG H7   H7   H 0 1 N N N 15.512 15.064 29.024 -5.507  -8.689  -3.951 H7   PFG 67  
PFG H8   H8   H 0 1 N N N 13.903 16.892 28.759 -6.845  -6.974  -5.104 H8   PFG 68  
PFG H91  1H9  H 0 1 N N N 16.427 13.560 30.631 -3.289  -9.703  -3.675 H91  PFG 69  
PFG H92  2H9  H 0 1 N N N 17.902 14.690 30.936 -1.814  -8.787  -3.988 H92  PFG 70  
PFG HP11 1HP1 H 0 0 N N N 18.633 12.860 33.634 -1.185  -8.283  -0.718 HP11 PFG 71  
PFG HP12 2HP1 H 0 0 N N N 19.129 13.649 32.119 -0.670  -7.985  -2.379 HP12 PFG 72  
PFG HP3  HP3  H 0 1 N N N 19.369 16.903 34.789 -1.995  -4.150  -1.174 HP3  PFG 73  
PFG H12  H12  H 0 1 N N N 14.543 13.273 32.067 -4.478  -8.682  2.057  H12  PFG 74  
PFG H13  H13  H 0 1 N N N 12.745 13.172 33.714 -2.678  -8.066  0.493  H13  PFG 75  
PFG H15  H15  H 0 1 N N N 15.529 13.745 36.877 -5.004  -9.605  -2.792 H15  PFG 76  
PFG H16  H16  H 0 1 N N N 17.356 13.883 35.227 -6.803  -10.223 -1.230 H16  PFG 77  
PFG HNP1 1HNP H 0 0 N N N 14.185 13.274 37.915 -8.262  -9.633  -0.061 HNP1 PFG 78  
PFG HA1  HA1  H 0 1 N N N 11.444 13.264 38.723 -9.041  -9.870  2.717  HA1  PFG 79  
PFG HB11 1HB1 H 0 0 N N N 11.377 10.868 39.531 -10.705 -9.935  0.118  HB11 PFG 80  
PFG HB12 2HB1 H 0 0 N N N 11.398 11.078 37.686 -11.410 -9.928  1.726  HB12 PFG 81  
PFG HG11 1HG1 H 0 0 N N N 13.841 10.548 37.806 -10.291 -7.663  2.134  HG11 PFG 82  
PFG HG12 2HG1 H 0 0 N N N 13.538 9.998  39.505 -9.704  -7.725  0.469  HG12 PFG 83  
PFG HO21 1HO2 H 0 0 N N N 14.437 13.138 41.170 -10.012 -13.164 2.923  HO21 PFG 84  
PFG HNP2 2HNP H 0 0 N N N 13.784 7.935  39.378 -10.873 -5.596  0.972  HNP2 PFG 85  
PFG HA2  HA2  H 0 1 N N N 12.635 5.826  38.322 -13.313 -5.770  -0.620 HA2  PFG 86  
PFG HB21 1HB2 H 0 0 N N N 13.315 6.172  40.769 -14.525 -4.121  0.879  HB21 PFG 87  
PFG HB22 2HB2 H 0 0 N N N 11.571 6.838  41.004 -14.257 -5.656  1.688  HB22 PFG 88  
PFG HG21 1HG2 H 0 0 N N N 10.645 4.707  40.741 -12.204 -4.626  2.816  HG21 PFG 89  
PFG HG22 2HG2 H 0 0 N N N 12.319 4.004  40.337 -12.613 -3.101  2.025  HG22 PFG 90  
PFG HO22 2HO2 H 0 0 N N N 9.383  5.810  37.612 -12.517 -2.697  -1.945 HO22 PFG 91  
PFG HNP3 3HNP H 0 0 N N N 12.720 2.583  41.759 -12.280 -2.829  4.467  HNP3 PFG 92  
PFG HA3  HA3  H 0 1 N N N 13.469 3.428  44.557 -14.779 -3.146  5.940  HA3  PFG 93  
PFG HB31 1HB3 H 0 0 N N N 11.366 2.585  45.065 -12.146 -1.729  6.705  HB31 PFG 94  
PFG HB32 2HB3 H 0 0 N N N 11.454 1.376  43.648 -13.503 -1.917  7.801  HB32 PFG 95  
PFG HG31 1HG3 H 0 0 N N N 13.207 0.208  45.057 -11.791 -4.167  6.600  HG31 PFG 96  
PFG HG32 2HG3 H 0 0 N N N 12.508 1.164  46.437 -11.803 -3.602  8.273  HG32 PFG 97  
PFG HO23 3HO2 H 0 0 N N N 15.943 1.059  44.119 -16.001 0.070   5.885  HO23 PFG 98  
PFG HNP4 4HNP H 0 0 N N N 9.878  0.479  47.232 -11.940 -6.073  8.119  HNP4 PFG 99  
PFG HA4  HA4  H 0 1 N N N ?      ?      ?      -14.715 -7.018  8.048  HA4  PFG 100 
PFG HB41 1HB4 H 0 0 N N N ?      ?      ?      -14.641 -7.929  10.351 HB41 PFG 101 
PFG HB42 2HB4 H 0 0 N N N ?      ?      ?      -14.579 -6.178  10.336 HB42 PFG 102 
PFG HG41 1HG4 H 0 0 N N N ?      ?      ?      -12.145 -7.971  10.810 HG41 PFG 103 
PFG HG42 2HG4 H 0 0 N N N ?      ?      ?      -12.110 -6.227  10.710 HG42 PFG 104 
PFG HOE  HOE  H 0 1 N N N ?      ?      ?      -12.082 -6.818  14.175 HOE  PFG 105 
PFG HO24 4HO2 H 0 0 N N N ?      ?      ?      -11.382 -8.904  7.211  HO24 PFG 106 
# 
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 
PFG N1  C2   SING Y N 1   
PFG N1  C8A  SING Y N 2   
PFG N1  HN1  SING N N 3   
PFG C2  NA2  SING N N 4   
PFG C2  N3   DOUB Y N 5   
PFG NA2 HN21 SING N N 6   
PFG NA2 HN22 SING N N 7   
PFG N3  C4   SING Y N 8   
PFG C4  O4   DOUB N N 9   
PFG C4  C4A  SING Y N 10  
PFG C4A C5   DOUB Y N 11  
PFG C4A C8A  SING Y N 12  
PFG C5  C6   SING Y N 13  
PFG C5  H5   SING N N 14  
PFG C6  C7   DOUB Y N 15  
PFG C6  C9   SING N N 16  
PFG C7  C8   SING Y N 17  
PFG C7  H7   SING N N 18  
PFG C8  C8A  DOUB Y N 19  
PFG C8  H8   SING N N 20  
PFG C9  N10  SING N N 21  
PFG C9  H91  SING N N 22  
PFG C9  H92  SING N N 23  
PFG N10 CP1  SING N N 24  
PFG N10 C14  SING N N 25  
PFG CP1 CP2  SING N N 26  
PFG CP1 HP11 SING N N 27  
PFG CP1 HP12 SING N N 28  
PFG CP2 CP3  TRIP N N 29  
PFG CP3 HP3  SING N N 30  
PFG C11 C12  DOUB Y N 31  
PFG C11 C16  SING Y N 32  
PFG C11 C    SING N N 33  
PFG C12 C13  SING Y N 34  
PFG C12 H12  SING N N 35  
PFG C13 C14  DOUB Y N 36  
PFG C13 H13  SING N N 37  
PFG C14 C15  SING Y N 38  
PFG C15 C16  DOUB Y N 39  
PFG C15 H15  SING N N 40  
PFG C16 H16  SING N N 41  
PFG C   O    DOUB N N 42  
PFG C   NP1  SING N N 43  
PFG NP1 CA1  SING N N 44  
PFG NP1 HNP1 SING N N 45  
PFG CA1 CB1  SING N N 46  
PFG CA1 CT1  SING N N 47  
PFG CA1 HA1  SING N N 48  
PFG CB1 CG1  SING N N 49  
PFG CB1 HB11 SING N N 50  
PFG CB1 HB12 SING N N 51  
PFG CG1 CD1  SING N N 52  
PFG CG1 HG11 SING N N 53  
PFG CG1 HG12 SING N N 54  
PFG CD1 OE1  DOUB N N 55  
PFG CD1 NP2  SING N N 56  
PFG CT1 O11  DOUB N N 57  
PFG CT1 O21  SING N N 58  
PFG O21 HO21 SING N N 59  
PFG NP2 CA2  SING N N 60  
PFG NP2 HNP2 SING N N 61  
PFG CA2 CB2  SING N N 62  
PFG CA2 CT2  SING N N 63  
PFG CA2 HA2  SING N N 64  
PFG CB2 CG2  SING N N 65  
PFG CB2 HB21 SING N N 66  
PFG CB2 HB22 SING N N 67  
PFG CG2 CD2  SING N N 68  
PFG CG2 HG21 SING N N 69  
PFG CG2 HG22 SING N N 70  
PFG CD2 OE2  DOUB N N 71  
PFG CD2 NP3  SING N N 72  
PFG CT2 O12  DOUB N N 73  
PFG CT2 O22  SING N N 74  
PFG O22 HO22 SING N N 75  
PFG NP3 CA3  SING N N 76  
PFG NP3 HNP3 SING N N 77  
PFG CA3 CB3  SING N N 78  
PFG CA3 CT3  SING N N 79  
PFG CA3 HA3  SING N N 80  
PFG CB3 CG3  SING N N 81  
PFG CB3 HB31 SING N N 82  
PFG CB3 HB32 SING N N 83  
PFG CG3 CD3  SING N N 84  
PFG CG3 HG31 SING N N 85  
PFG CG3 HG32 SING N N 86  
PFG CD3 OE3  DOUB N N 87  
PFG CD3 NP4  SING N N 88  
PFG CT3 O13  DOUB N N 89  
PFG CT3 O23  SING N N 90  
PFG O23 HO23 SING N N 91  
PFG NP4 CA4  SING N N 92  
PFG NP4 HNP4 SING N N 93  
PFG CA4 CB4  SING N N 94  
PFG CA4 CT4  SING N N 95  
PFG CA4 HA4  SING N N 96  
PFG CB4 CG4  SING N N 97  
PFG CB4 HB41 SING N N 98  
PFG CB4 HB42 SING N N 99  
PFG CG4 CD4  SING N N 100 
PFG CG4 HG41 SING N N 101 
PFG CG4 HG42 SING N N 102 
PFG CD4 OE4  DOUB N N 103 
PFG CD4 OE   SING N N 104 
PFG OE  HOE  SING N N 105 
PFG CT4 O14  DOUB N N 106 
PFG CT4 O24  SING N N 107 
PFG O24 HO24 SING N N 108 
# 
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 
PFG SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O 
PFG InChI            InChI                1.02b 
;InChI=1/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)/t25-,26-,27?,28-/m0/s1/f/h41-45,51,55,57,59,61H,40H2
;
PFG InChIKey         InChI                1.02b SASAWWASHFSVQE-ULXJZPBZDC 
PFG SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 
PFG SMILES           CACTVS               3.341 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 
PFG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CC[N@](Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O 
PFG SMILES           "OpenEye OEToolkits" 1.5.0 C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O 
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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 
PFG "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)carbonyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid" 
PFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2R)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid" 
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