data_PRDCC_000270
# 
_chem_comp.id                                    PRD_000270 
_chem_comp.name                                  "4-biphenylacetyl-CYS-(D)ARG-TYR-N-(2-phenylethyl) amide" 
_chem_comp.formula                               "C40 H49 N7 O5 S" 
_chem_comp.formula_weight                        739.926 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000270 C1  C1  C 0 1 N N N -3.746 13.458 124.204 5.615   0.430  -1.909 BP4 1 CA    polymer 1 1 1   ? ? ? 
PRD_000270 C2  C2  C 0 1 N N N -3.656 14.389 123.016 4.566   0.182  -0.856 BP4 1 C     polymer 1 1 2   ? ? ? 
PRD_000270 O1  O1  O 0 1 N N N -3.158 13.946 121.976 4.811   -0.543 0.086  BP4 1 O     polymer 1 1 3   ? ? ? 
PRD_000270 C3  C3  C 0 1 Y N N -3.307 15.336 128.205 9.169   -1.731 -0.918 BP4 1 C2    polymer 1 1 4   ? ? ? 
PRD_000270 C4  C4  C 0 1 Y N N -2.130 14.885 127.447 8.185   -2.326 -1.705 BP4 1 C3    polymer 1 1 5   ? ? ? 
PRD_000270 C5  C5  C 0 1 Y N N -2.271 14.283 126.138 7.040   -1.624 -2.022 BP4 1 C4    polymer 1 1 6   ? ? ? 
PRD_000270 C6  C6  C 0 1 Y N N -3.591 14.113 125.561 6.868   -0.332 -1.559 BP4 1 C5    polymer 1 1 7   ? ? ? 
PRD_000270 C7  C7  C 0 1 Y N N -4.768 14.556 126.288 7.841   0.264  -0.778 BP4 1 C6    polymer 1 1 8   ? ? ? 
PRD_000270 C8  C8  C 0 1 Y N N -4.633 15.161 127.588 8.991   -0.429 -0.455 BP4 1 C1    polymer 1 1 9   ? ? ? 
PRD_000270 C9  C9  C 0 1 Y N N -2.867 17.142 132.268 12.696  -3.886 0.081  BP4 1 C11   polymer 1 1 10  ? ? ? 
PRD_000270 C10 C10 C 0 1 Y N N -4.313 16.101 130.484 11.384  -1.887 0.217  BP4 1 C18   polymer 1 1 11  ? ? ? 
PRD_000270 C11 C11 C 0 1 Y N N -3.154 15.958 129.589 10.400  -2.483 -0.570 BP4 1 C20   polymer 1 1 12  ? ? ? 
PRD_000270 C12 C12 C 0 1 Y N N -4.175 16.685 131.810 12.527  -2.592 0.538  BP4 1 C23   polymer 1 1 13  ? ? ? 
PRD_000270 C13 C13 C 0 1 Y N N -1.843 16.425 130.075 10.576  -3.787 -1.028 BP4 1 C25   polymer 1 1 14  ? ? ? 
PRD_000270 C14 C14 C 0 1 Y N N -1.702 17.010 131.402 11.722  -4.482 -0.700 BP4 1 C26   polymer 1 1 15  ? ? ? 
PRD_000270 N1  N1  N 0 1 N N N -3.738 15.807 123.176 3.355   0.764  -0.960 CYS 2 N     polymer 1 1 16  ? ? ? 
PRD_000270 C15 C15 C 0 1 N N R -3.321 16.696 122.245 2.335   0.522  0.063  CYS 2 CA    polymer 1 1 17  ? ? ? 
PRD_000270 C16 C16 C 0 1 N N N -2.290 17.690 122.550 0.967   0.733  -0.532 CYS 2 C     polymer 1 1 18  ? ? ? 
PRD_000270 O2  O2  O 0 1 N N N -1.859 17.868 123.707 0.855   1.053  -1.696 CYS 2 O     polymer 1 1 19  ? ? ? 
PRD_000270 C17 C17 C 0 1 N N N -4.607 17.440 121.668 2.540   1.495  1.227  CYS 2 CB    polymer 1 1 20  ? ? ? 
PRD_000270 S1  S1  S 0 1 N N N -5.972 16.312 121.149 4.188   1.242  1.943  CYS 2 SG    polymer 1 1 21  ? ? ? 
PRD_000270 N2  N2  N 0 1 N N N -1.911 18.343 121.346 -0.132  0.565  0.230  DAR 3 N     polymer 1 1 22  ? ? ? 
PRD_000270 C18 C18 C 0 1 N N R -0.826 19.422 121.386 -1.462  0.769  -0.349 DAR 3 CA    polymer 1 1 23  ? ? ? 
PRD_000270 C19 C19 C 0 1 N N N -1.189 20.695 122.275 -1.824  2.254  -0.285 DAR 3 CB    polymer 1 1 24  ? ? ? 
PRD_000270 C20 C20 C 0 1 N N N -2.621 21.325 122.014 -0.869  3.050  -1.176 DAR 3 CG    polymer 1 1 25  ? ? ? 
PRD_000270 C21 C21 C 0 1 N N N -2.535 22.786 121.963 -1.230  4.536  -1.111 DAR 3 CD    polymer 1 1 26  ? ? ? 
PRD_000270 N3  N3  N 0 1 N N N -3.629 23.613 121.769 -0.315  5.298  -1.965 DAR 3 NE    polymer 1 1 27  ? ? ? 
PRD_000270 C22 C22 C 0 1 N N N -4.478 23.736 120.649 -0.447  6.656  -2.066 DAR 3 CZ    polymer 1 1 28  ? ? ? 
PRD_000270 N4  N4  N 0 1 N N N -4.039 23.844 119.351 -1.406  7.285  -1.390 DAR 3 NH1   polymer 1 1 29  ? ? ? 
PRD_000270 N5  N5  N 1 1 N N N -5.825 23.769 120.754 0.385   7.349  -2.842 DAR 3 NH2   polymer 1 1 30  ? ? ? 
PRD_000270 C23 C23 C 0 1 N N N -0.255 19.900 120.089 -2.477  -0.029 0.430  DAR 3 C     polymer 1 1 31  ? ? ? 
PRD_000270 O3  O3  O 0 1 N N N 0.878  20.409 120.113 -2.123  -0.702 1.375  DAR 3 O     polymer 1 1 32  ? ? ? 
PRD_000270 N6  N6  N 0 1 N N N -0.997 19.781 118.997 -3.777  0.005  0.076  TYR 4 N     polymer 1 1 33  ? ? ? 
PRD_000270 C24 C24 C 0 1 N N S -0.567 20.222 117.775 -4.762  -0.771 0.833  TYR 4 CA    polymer 1 1 34  ? ? ? 
PRD_000270 C25 C25 C 0 1 N N N -0.937 21.728 117.834 -5.947  -1.073 -0.048 TYR 4 C     polymer 1 1 35  ? ? ? 
PRD_000270 O4  O4  O 0 1 N N N -2.095 22.034 118.217 -5.966  -0.681 -1.191 TYR 4 O     polymer 1 1 36  ? ? ? 
PRD_000270 C26 C26 C 0 1 N N N -1.267 19.582 116.506 -5.223  0.037  2.047  TYR 4 CB    polymer 1 1 37  ? ? ? 
PRD_000270 C27 C27 C 0 1 Y N N -0.946 20.390 115.205 -4.064  0.235  2.989  TYR 4 CG    polymer 1 1 38  ? ? ? 
PRD_000270 C28 C28 C 0 1 Y N N 0.234  20.058 114.415 -3.245  1.341  2.854  TYR 4 CD1   polymer 1 1 39  ? ? ? 
PRD_000270 C29 C29 C 0 1 Y N N -1.825 21.503 114.769 -3.823  -0.688 3.990  TYR 4 CD2   polymer 1 1 40  ? ? ? 
PRD_000270 C30 C30 C 0 1 Y N N 0.531  20.825 113.228 -2.181  1.524  3.716  TYR 4 CE1   polymer 1 1 41  ? ? ? 
PRD_000270 C31 C31 C 0 1 Y N N -1.511 22.251 113.594 -2.760  -0.509 4.855  TYR 4 CE2   polymer 1 1 42  ? ? ? 
PRD_000270 C32 C32 C 0 1 Y N N -0.340 21.917 112.826 -1.934  0.597  4.718  TYR 4 CZ    polymer 1 1 43  ? ? ? 
PRD_000270 O5  O5  O 0 1 N N N -0.053 22.640 111.723 -0.888  0.775  5.566  TYR 4 OH    polymer 1 1 44  ? ? ? 
PRD_000270 C33 C33 C 0 1 Y N N 1.562  24.946 119.064 -10.266 -2.932 -1.112 PEA 5 "C1'" polymer 1 1 45  ? ? ? 
PRD_000270 C34 C34 C 0 1 Y N N 2.532  25.319 118.036 -10.220 -4.022 -1.961 PEA 5 "C6'" polymer 1 1 46  ? ? ? 
PRD_000270 C35 C35 C 0 1 Y N N 3.941  25.404 118.367 -11.182 -4.173 -2.943 PEA 5 "C5'" polymer 1 1 47  ? ? ? 
PRD_000270 C36 C36 C 0 1 Y N N 4.379  25.120 119.720 -12.189 -3.236 -3.074 PEA 5 "C4'" polymer 1 1 48  ? ? ? 
PRD_000270 C37 C37 C 0 1 Y N N 3.416  24.746 120.740 -12.236 -2.147 -2.224 PEA 5 "C3'" polymer 1 1 49  ? ? ? 
PRD_000270 C38 C38 C 0 1 Y N N 2.013  24.659 120.417 -11.273 -1.994 -1.244 PEA 5 "C2'" polymer 1 1 50  ? ? ? 
PRD_000270 C39 C39 C 0 1 N N N 0.091  24.853 118.727 -9.222  -2.770 -0.038 PEA 5 C2    polymer 1 1 51  ? ? ? 
PRD_000270 C40 C40 C 0 1 N N N -0.489 24.311 117.462 -8.043  -1.966 -0.590 PEA 5 C1    polymer 1 1 52  ? ? ? 
PRD_000270 N7  N7  N 1 1 N N N -0.052 22.852 117.433 -7.024  -1.808 0.456  PEA 5 N     polymer 1 1 53  ? ? ? 
PRD_000270 H1  H1  H 0 1 N N N -4.730 12.967 124.175 5.245   0.095  -2.877 BP4 1 HA1   polymer 1 1 54  ? ? ? 
PRD_000270 H2  H2  H 0 1 N N N -2.955 12.701 124.101 5.839   1.496  -1.954 BP4 1 HA2   polymer 1 1 55  ? ? ? 
PRD_000270 H3  H3  H 0 1 N N N -1.145 15.005 127.874 8.319   -3.335 -2.067 BP4 1 H3    polymer 1 1 56  ? ? ? 
PRD_000270 H4  H4  H 0 1 N N N -1.396 13.961 125.593 6.277   -2.084 -2.632 BP4 1 H4    polymer 1 1 57  ? ? ? 
PRD_000270 H5  H5  H 0 1 N N N -5.748 14.431 125.852 7.702   1.273  -0.420 BP4 1 H6    polymer 1 1 58  ? ? ? 
PRD_000270 H6  H6  H 0 1 N N N -5.515 15.490 128.117 9.750   0.038  0.155  BP4 1 H1    polymer 1 1 59  ? ? ? 
PRD_000270 H7  H7  H 0 1 N N N -2.762 17.579 133.250 13.594  -4.432 0.331  BP4 1 H11   polymer 1 1 60  ? ? ? 
PRD_000270 H8  H8  H 0 1 N N N -5.284 15.766 130.151 11.253  -0.877 0.574  BP4 1 H18   polymer 1 1 61  ? ? ? 
PRD_000270 H9  H9  H 0 1 N N N -5.038 16.780 132.453 13.290  -2.131 1.148  BP4 1 H23   polymer 1 1 62  ? ? ? 
PRD_000270 H10 H10 H 0 1 N N N -0.975 16.332 129.439 9.816   -4.253 -1.638 BP4 1 H25   polymer 1 1 63  ? ? ? 
PRD_000270 H11 H11 H 0 1 N N N -0.734 17.346 131.744 11.860  -5.493 -1.054 BP4 1 H26   polymer 1 1 64  ? ? ? 
PRD_000270 H12 H12 H 0 1 N N N -4.126 16.163 124.026 3.159   1.344  -1.713 CYS 2 H     polymer 1 1 65  ? ? ? 
PRD_000270 H13 H13 H 0 1 N N N -2.934 16.116 121.394 2.421   -0.502 0.426  CYS 2 HA    polymer 1 1 66  ? ? ? 
PRD_000270 H14 H14 H 0 1 N N N -4.994 18.112 122.448 2.455   2.519  0.864  CYS 2 HB2   polymer 1 1 67  ? ? ? 
PRD_000270 H15 H15 H 0 1 N N N -4.299 18.032 120.794 1.781   1.315  1.988  CYS 2 HB3   polymer 1 1 68  ? ? ? 
PRD_000270 H16 H16 H 0 1 N N N -6.872 17.151 120.730 4.227   2.147  2.937  CYS 2 HG    polymer 1 1 69  ? ? ? 
PRD_000270 H17 H17 H 0 1 N N N -2.349 18.100 120.481 -0.042  0.309  1.161  DAR 3 H     polymer 1 1 70  ? ? ? 
PRD_000270 H18 H18 H 0 1 N N N 0.017  18.954 121.916 -1.461  0.440  -1.388 DAR 3 HA    polymer 1 1 71  ? ? ? 
PRD_000270 H19 H19 H 0 1 N N N -1.138 20.396 123.332 -2.848  2.394  -0.633 DAR 3 HB2   polymer 1 1 72  ? ? ? 
PRD_000270 H20 H20 H 0 1 N N N -0.436 21.472 122.077 -1.739  2.605  0.744  DAR 3 HB3   polymer 1 1 73  ? ? ? 
PRD_000270 H21 H21 H 0 1 N N N -3.012 20.951 121.056 0.155   2.910  -0.827 DAR 3 HG2   polymer 1 1 74  ? ? ? 
PRD_000270 H22 H22 H 0 1 N N N -3.300 21.030 122.827 -0.954  2.700  -2.204 DAR 3 HG3   polymer 1 1 75  ? ? ? 
PRD_000270 H23 H23 H 0 1 N N N -2.093 23.094 122.922 -2.254  4.676  -1.459 DAR 3 HD2   polymer 1 1 76  ? ? ? 
PRD_000270 H24 H24 H 0 1 N N N -1.836 23.017 121.146 -1.145  4.886  -0.083 DAR 3 HD3   polymer 1 1 77  ? ? ? 
PRD_000270 H25 H25 H 0 1 N N N -3.850 24.213 122.538 0.383   4.840  -2.457 DAR 3 HE    polymer 1 1 78  ? ? ? 
PRD_000270 H26 H26 H 0 0 N N N -4.700 23.935 118.606 -2.012  6.780  -0.825 DAR 3 HH11  polymer 1 1 79  ? ? ? 
PRD_000270 H27 H27 H 0 0 N N N -3.059 23.832 119.152 -1.500  8.248  -1.462 DAR 3 HH12  polymer 1 1 80  ? ? ? 
PRD_000270 H28 H28 H 0 0 N N N -6.388 23.864 119.933 0.292   8.312  -2.914 DAR 3 HH21  polymer 1 1 81  ? ? ? 
PRD_000270 H29 H29 H 0 0 N N N -6.258 23.698 121.652 1.084   6.891  -3.335 DAR 3 HH22  polymer 1 1 82  ? ? ? 
PRD_000270 H30 H30 H 0 1 N N N -1.899 19.356 119.068 -4.060  0.543  -0.680 TYR 4 H     polymer 1 1 83  ? ? ? 
PRD_000270 H31 H31 H 0 1 N N N 0.523  20.123 117.665 -4.311  -1.704 1.167  TYR 4 HA    polymer 1 1 84  ? ? ? 
PRD_000270 H32 H32 H 0 1 N N N -0.909 18.549 116.383 -5.594  1.008  1.719  TYR 4 HB2   polymer 1 1 85  ? ? ? 
PRD_000270 H33 H33 H 0 1 N N N -2.356 19.576 116.663 -6.021  -0.501 2.560  TYR 4 HB3   polymer 1 1 86  ? ? ? 
PRD_000270 H34 H34 H 0 1 N N N 0.880  19.246 114.715 -3.438  2.062  2.073  TYR 4 HD1   polymer 1 1 87  ? ? ? 
PRD_000270 H35 H35 H 0 1 N N N -2.706 21.748 115.343 -4.466  -1.549 4.097  TYR 4 HD2   polymer 1 1 88  ? ? ? 
PRD_000270 H36 H36 H 0 1 N N N 1.403  20.586 112.637 -1.542  2.388  3.609  TYR 4 HE1   polymer 1 1 89  ? ? ? 
PRD_000270 H37 H37 H 0 1 N N N -2.150 23.064 113.283 -2.573  -1.230 5.638  TYR 4 HE2   polymer 1 1 90  ? ? ? 
PRD_000270 H38 H38 H 0 1 N N N -0.716 23.310 111.601 -1.108  1.280  6.361  TYR 4 HH    polymer 1 1 91  ? ? ? 
PRD_000270 H39 H39 H 0 1 N N N 2.199  25.531 117.031 -9.434  -4.754 -1.858 PEA 5 "H6'" polymer 1 1 92  ? ? ? 
PRD_000270 H40 H40 H 0 1 N N N 4.661  25.677 117.610 -11.146 -5.024 -3.607 PEA 5 "H5'" polymer 1 1 93  ? ? ? 
PRD_000270 H41 H41 H 0 1 N N N 5.427  25.187 119.970 -12.940 -3.354 -3.842 PEA 5 "H4'" polymer 1 1 94  ? ? ? 
PRD_000270 H42 H42 H 0 1 N N N 3.751  24.532 121.744 -13.022 -1.414 -2.328 PEA 5 "H3'" polymer 1 1 95  ? ? ? 
PRD_000270 H43 H43 H 0 1 N N N 1.299  24.381 121.178 -11.309 -1.143 -0.580 PEA 5 "H2'" polymer 1 1 96  ? ? ? 
PRD_000270 H44 H44 H 0 1 N N N -0.350 24.244 119.530 -9.654  -2.242 0.813  PEA 5 H21   polymer 1 1 97  ? ? ? 
PRD_000270 H45 H45 H 0 1 N N N -0.286 25.884 118.798 -8.873  -3.752 0.282  PEA 5 H22   polymer 1 1 98  ? ? ? 
PRD_000270 H46 H46 H 0 1 N N N -1.586 24.388 117.474 -7.610  -2.493 -1.441 PEA 5 H11   polymer 1 1 99  ? ? ? 
PRD_000270 H47 H47 H 0 1 N N N -0.093 24.852 116.590 -8.391  -0.984 -0.910 PEA 5 H12   polymer 1 1 100 ? ? ? 
PRD_000270 H48 H48 H 0 1 N N N 0.218  22.665 116.488 -6.702  -2.717 0.753  PEA 5 HN2   polymer 1 1 101 ? ? ? 
PRD_000270 H49 H49 H 0 1 N N N 0.751  22.794 118.027 -7.424  -1.320 1.244  PEA 5 HN3   polymer 1 1 102 ? ? ? 
# 
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 
PRD_000270 C1  C2  SING N N 1   
PRD_000270 C1  C6  SING N N 2   
PRD_000270 C1  H1  SING N N 3   
PRD_000270 C1  H2  SING N N 4   
PRD_000270 C2  O1  DOUB N N 5   
PRD_000270 C3  C4  DOUB Y N 6   
PRD_000270 C3  C8  SING Y N 7   
PRD_000270 C3  C11 SING Y N 8   
PRD_000270 C4  C5  SING Y N 9   
PRD_000270 C4  H3  SING N N 10  
PRD_000270 C5  C6  DOUB Y N 11  
PRD_000270 C5  H4  SING N N 12  
PRD_000270 C6  C7  SING Y N 13  
PRD_000270 C7  C8  DOUB Y N 14  
PRD_000270 C7  H5  SING N N 15  
PRD_000270 C8  H6  SING N N 16  
PRD_000270 C9  C12 DOUB Y N 17  
PRD_000270 C9  C14 SING Y N 18  
PRD_000270 C9  H7  SING N N 19  
PRD_000270 C10 C11 DOUB Y N 20  
PRD_000270 C10 C12 SING Y N 21  
PRD_000270 C10 H8  SING N N 22  
PRD_000270 C11 C13 SING Y N 23  
PRD_000270 C12 H9  SING N N 24  
PRD_000270 C13 C14 DOUB Y N 25  
PRD_000270 C13 H10 SING N N 26  
PRD_000270 C14 H11 SING N N 27  
PRD_000270 N1  C15 SING N N 28  
PRD_000270 N1  H12 SING N N 29  
PRD_000270 C15 C16 SING N N 30  
PRD_000270 C15 C17 SING N N 31  
PRD_000270 C15 H13 SING N N 32  
PRD_000270 C16 O2  DOUB N N 33  
PRD_000270 C17 S1  SING N N 34  
PRD_000270 C17 H14 SING N N 35  
PRD_000270 C17 H15 SING N N 36  
PRD_000270 S1  H16 SING N N 37  
PRD_000270 N2  C18 SING N N 38  
PRD_000270 N2  H17 SING N N 39  
PRD_000270 C18 C19 SING N N 40  
PRD_000270 C18 C23 SING N N 41  
PRD_000270 C18 H18 SING N N 42  
PRD_000270 C19 C20 SING N N 43  
PRD_000270 C19 H19 SING N N 44  
PRD_000270 C19 H20 SING N N 45  
PRD_000270 C20 C21 SING N N 46  
PRD_000270 C20 H21 SING N N 47  
PRD_000270 C20 H22 SING N N 48  
PRD_000270 C21 N3  SING N N 49  
PRD_000270 C21 H23 SING N N 50  
PRD_000270 C21 H24 SING N N 51  
PRD_000270 N3  C22 SING N N 52  
PRD_000270 N3  H25 SING N N 53  
PRD_000270 C22 N4  SING N N 54  
PRD_000270 C22 N5  DOUB N N 55  
PRD_000270 N4  H26 SING N N 56  
PRD_000270 N4  H27 SING N N 57  
PRD_000270 N5  H28 SING N N 58  
PRD_000270 N5  H29 SING N N 59  
PRD_000270 C23 O3  DOUB N N 60  
PRD_000270 N6  C24 SING N N 61  
PRD_000270 N6  H30 SING N N 62  
PRD_000270 C24 C25 SING N N 63  
PRD_000270 C24 C26 SING N N 64  
PRD_000270 C24 H31 SING N N 65  
PRD_000270 C25 O4  DOUB N N 66  
PRD_000270 C26 C27 SING N N 67  
PRD_000270 C26 H32 SING N N 68  
PRD_000270 C26 H33 SING N N 69  
PRD_000270 C27 C28 DOUB Y N 70  
PRD_000270 C27 C29 SING Y N 71  
PRD_000270 C28 C30 SING Y N 72  
PRD_000270 C28 H34 SING N N 73  
PRD_000270 C29 C31 DOUB Y N 74  
PRD_000270 C29 H35 SING N N 75  
PRD_000270 C30 C32 DOUB Y N 76  
PRD_000270 C30 H36 SING N N 77  
PRD_000270 C31 C32 SING Y N 78  
PRD_000270 C31 H37 SING N N 79  
PRD_000270 C32 O5  SING N N 80  
PRD_000270 O5  H38 SING N N 81  
PRD_000270 C33 C34 DOUB Y N 82  
PRD_000270 C33 C38 SING Y N 83  
PRD_000270 C33 C39 SING N N 84  
PRD_000270 C34 C35 SING Y N 85  
PRD_000270 C34 H39 SING N N 86  
PRD_000270 C35 C36 DOUB Y N 87  
PRD_000270 C35 H40 SING N N 88  
PRD_000270 C36 C37 SING Y N 89  
PRD_000270 C36 H41 SING N N 90  
PRD_000270 C37 C38 DOUB Y N 91  
PRD_000270 C37 H42 SING N N 92  
PRD_000270 C38 H43 SING N N 93  
PRD_000270 C39 C40 SING N N 94  
PRD_000270 C39 H44 SING N N 95  
PRD_000270 C39 H45 SING N N 96  
PRD_000270 C40 N7  SING N N 97  
PRD_000270 C40 H46 SING N N 98  
PRD_000270 C40 H47 SING N N 99  
PRD_000270 N7  H48 SING N N 100 
PRD_000270 N7  H49 SING N N 101 
PRD_000270 C2  N1  SING N N 102 
PRD_000270 C16 N2  SING N N 103 
PRD_000270 C23 N6  SING N N 104 
PRD_000270 C25 N7  SING N N 105 
# 
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 
PRD_000270 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)[NH2+]CCc1ccccc1)Cc2ccc(O)cc2)CCCNC(=[NH2+])\N)CS)Cc4ccc(c3ccccc3)cc4"                                                                                                                                                                                       
PRD_000270 InChI            InChI                1.03  "InChI=1S/C40H47N7O5S/c41-40(42)44-22-7-12-33(46-39(52)35(26-53)45-36(49)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)38(51)47-34(24-28-15-19-32(48)20-16-28)37(50)43-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,48,53H,7,12,21-26H2,(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,41,42,44)/p+2" 
PRD_000270 InChIKey         InChI                1.03  NUMKOHVVKQPEDY-UHFFFAOYSA-P                                                                                                                                                                                                                                                               
PRD_000270 SMILES_CANONICAL CACTVS               3.370 "NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)[NH2+]CCc4ccccc4"                                                                                                                                                                          
PRD_000270 SMILES           CACTVS               3.370 "NC(=[NH2+])NCCC[CH](NC(=O)[CH](CS)NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)[NH2+]CCc4ccccc4"                                                                                                                                                                               
PRD_000270 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[NH2+]C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CS)NC(=O)Cc3ccc(cc3)c4ccccc4"                                                                                                                                                                         
PRD_000270 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[NH2+]C(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CS)NC(=O)Cc3ccc(cc3)c4ccccc4"                                                                                                                                                                                      
# 
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 
PRD_000270 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-[amino(iminio)methyl]-N-{(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylethyl)ammonio]propan-2-yl}-D-ornithinamide"                                              
PRD_000270 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2R)-2-[2-(4-phenylphenyl)ethanoylamino]-3-sulfanyl-propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylethyl)azanium" 
# 
