data_389
# 
_chem_comp.id                                    389 
_chem_comp.name                                  L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H36 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-12 
_chem_comp.pdbx_modified_date                    2009-03-13 
_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                        464.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     389 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        3F7G 
_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 
389 N1   N1   N 0 1 N N N 22.502 49.118 -7.550 ? ? ? N1   389 1  
389 C2   C2   C 0 1 N N S 22.934 48.709 -6.185 ? ? ? C2   389 2  
389 C3   C3   C 0 1 N N N 22.683 49.827 -5.182 ? ? ? C3   389 3  
389 C4   C4   C 0 1 N N N 22.209 47.432 -5.771 ? ? ? C4   389 4  
389 O5   O5   O 0 1 N N N 21.160 47.107 -6.320 ? ? ? O5   389 5  
389 N6   N6   N 0 1 N N N 22.809 46.697 -4.836 ? ? ? N6   389 6  
389 C7   C7   C 0 1 N N S 22.240 45.467 -4.288 ? ? ? C7   389 7  
389 C8   C8   C 0 1 N N N 22.991 44.188 -4.768 ? ? ? C8   389 8  
389 C9   C9   C 0 1 N N N 22.697 43.890 -6.247 ? ? ? C9   389 9  
389 C10  C10  C 0 1 N N N 24.500 44.298 -4.514 ? ? ? C10  389 10 
389 C11  C11  C 0 1 N N N 22.320 45.543 -2.761 ? ? ? C11  389 11 
389 O12  O12  O 0 1 N N N 23.185 46.233 -2.214 ? ? ? O12  389 12 
389 N13  N13  N 0 1 N N N 21.410 44.844 -2.066 ? ? ? N13  389 13 
389 C14  C14  C 0 1 N N S 21.516 44.785 -0.613 ? ? ? C14  389 14 
389 C15  C15  C 0 1 N N N 20.220 44.080 -0.189 ? ? ? C15  389 15 
389 C16  C16  C 0 1 N N N 19.752 43.352 -1.384 ? ? ? C16  389 16 
389 C17  C17  C 0 1 N N N 20.251 44.098 -2.579 ? ? ? C17  389 17 
389 C18  C18  C 0 1 N N N 22.766 44.000 -0.174 ? ? ? C18  389 18 
389 O19  O19  O 0 1 N N N 23.248 43.152 -0.928 ? ? ? O19  389 19 
389 C20  C20  C 0 1 N N N 24.571 43.640 1.398  ? ? ? C20  389 20 
389 N21  N21  N 0 1 N N N 23.308 44.280 1.014  ? ? ? N21  389 21 
389 C22  C22  C 0 1 N N N 24.999 43.909 2.835  ? ? ? C22  389 22 
389 C23  C23  C 0 1 Y N N 26.138 43.011 3.134  ? ? ? C23  389 23 
389 C24  C24  C 0 1 Y N N 27.430 43.327 2.720  ? ? ? C24  389 24 
389 C25  C25  C 0 1 Y N N 28.483 42.463 3.017  ? ? ? C25  389 25 
389 C26  C26  C 0 1 Y N N 28.244 41.291 3.723  ? ? ? C26  389 26 
389 C27  C27  C 0 1 Y N N 26.950 40.975 4.132  ? ? ? C27  389 27 
389 C28  C28  C 0 1 Y N N 25.898 41.834 3.837  ? ? ? C28  389 28 
389 C29  C29  C 0 1 Y N N 25.299 45.339 3.142  ? ? ? C29  389 29 
389 C30  C30  C 0 1 Y N N 25.506 46.305 2.155  ? ? ? C30  389 30 
389 C31  C31  C 0 1 Y N N 25.759 47.623 2.508  ? ? ? C31  389 31 
389 C32  C32  C 0 1 Y N N 25.808 48.005 3.840  ? ? ? C32  389 32 
389 C33  C33  C 0 1 Y N N 25.598 47.047 4.827  ? ? ? C33  389 33 
389 C34  C34  C 0 1 Y N N 25.344 45.724 4.481  ? ? ? C34  389 34 
389 HN1  HN1  H 0 1 N N N 21.506 49.210 -7.572 ? ? ? HN1  389 35 
389 HN1A HN1A H 0 0 N N N 22.922 49.995 -7.784 ? ? ? HN1A 389 36 
389 H2   H2   H 0 1 N N N 24.016 48.509 -6.200 ? ? ? H2   389 37 
389 H3   H3   H 0 1 N N N 22.622 49.404 -4.168 ? ? ? H3   389 38 
389 H3A  H3A  H 0 1 N N N 23.509 50.553 -5.228 ? ? ? H3A  389 39 
389 H3B  H3B  H 0 1 N N N 21.737 50.332 -5.425 ? ? ? H3B  389 40 
389 HN6  HN6  H 0 1 N N N 23.696 47.003 -4.490 ? ? ? HN6  389 41 
389 H7   H7   H 0 1 N N N 21.202 45.388 -4.642 ? ? ? H7   389 42 
389 H8   H8   H 0 1 N N N 22.614 43.341 -4.175 ? ? ? H8   389 43 
389 H9   H9   H 0 1 N N N 22.627 44.835 -6.805 ? ? ? H9   389 44 
389 H9A  H9A  H 0 1 N N N 23.509 43.277 -6.666 ? ? ? H9A  389 45 
389 H9B  H9B  H 0 1 N N N 21.745 43.345 -6.329 ? ? ? H9B  389 46 
389 H10  H10  H 0 1 N N N 25.033 44.324 -5.476 ? ? ? H10  389 47 
389 H10A H10A H 0 0 N N N 24.711 45.220 -3.953 ? ? ? H10A 389 48 
389 H10B H10B H 0 0 N N N 24.838 43.428 -3.931 ? ? ? H10B 389 49 
389 H14  H14  H 0 1 N N N 21.628 45.776 -0.149 ? ? ? H14  389 50 
389 H15  H15  H 0 1 N N N 20.409 43.384 0.642  ? ? ? H15  389 51 
389 H15A H15A H 0 0 N N N 19.467 44.798 0.167  ? ? ? H15A 389 52 
389 H16  H16  H 0 1 N N N 20.148 42.326 -1.384 ? ? ? H16  389 53 
389 H16A H16A H 0 0 N N N 18.654 43.287 -1.396 ? ? ? H16A 389 54 
389 H17  H17  H 0 1 N N N 19.482 44.775 -2.980 ? ? ? H17  389 55 
389 H17A H17A H 0 0 N N N 20.512 43.433 -3.415 ? ? ? H17A 389 56 
389 H20  H20  H 0 1 N N N 24.449 42.553 1.280  ? ? ? H20  389 57 
389 H20A H20A H 0 0 N N N 25.352 44.064 0.749  ? ? ? H20A 389 58 
389 HN21 HN21 H 0 0 N N N 22.857 44.920 1.636  ? ? ? HN21 389 59 
389 H22  H22  H 0 1 N N N 24.148 43.693 3.497  ? ? ? H22  389 60 
389 H24  H24  H 0 1 N N N 27.615 44.238 2.171  ? ? ? H24  389 61 
389 H25  H25  H 0 1 N N N 29.486 42.705 2.698  ? ? ? H25  389 62 
389 H26  H26  H 0 1 N N N 29.061 40.624 3.955  ? ? ? H26  389 63 
389 H27  H27  H 0 1 N N N 26.764 40.062 4.678  ? ? ? H27  389 64 
389 H28  H28  H 0 1 N N N 24.895 41.588 4.153  ? ? ? H28  389 65 
389 H30  H30  H 0 1 N N N 25.469 46.025 1.113  ? ? ? H30  389 66 
389 H31  H31  H 0 1 N N N 25.920 48.360 1.736  ? ? ? H31  389 67 
389 H32  H32  H 0 1 N N N 26.006 49.032 4.108  ? ? ? H32  389 68 
389 H33  H33  H 0 1 N N N 25.632 47.332 5.868  ? ? ? H33  389 69 
389 H34  H34  H 0 1 N N N 25.180 44.989 5.256  ? ? ? H34  389 70 
# 
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 
389 N1  C2   SING N N 1  
389 C2  C3   SING N N 2  
389 C2  C4   SING N N 3  
389 C4  O5   DOUB N N 4  
389 C4  N6   SING N N 5  
389 N6  C7   SING N N 6  
389 C7  C8   SING N N 7  
389 C7  C11  SING N N 8  
389 C8  C9   SING N N 9  
389 C8  C10  SING N N 10 
389 C11 O12  DOUB N N 11 
389 C11 N13  SING N N 12 
389 N13 C14  SING N N 13 
389 N13 C17  SING N N 14 
389 C14 C15  SING N N 15 
389 C14 C18  SING N N 16 
389 C15 C16  SING N N 17 
389 C16 C17  SING N N 18 
389 C18 O19  DOUB N N 19 
389 C18 N21  SING N N 20 
389 C20 N21  SING N N 21 
389 C20 C22  SING N N 22 
389 C22 C23  SING N N 23 
389 C22 C29  SING N N 24 
389 C23 C24  DOUB Y N 25 
389 C23 C28  SING Y N 26 
389 C24 C25  SING Y N 27 
389 C25 C26  DOUB Y N 28 
389 C26 C27  SING Y N 29 
389 C27 C28  DOUB Y N 30 
389 C29 C30  DOUB Y N 31 
389 C29 C34  SING Y N 32 
389 C30 C31  SING Y N 33 
389 C31 C32  DOUB Y N 34 
389 C32 C33  SING Y N 35 
389 C33 C34  DOUB Y N 36 
389 N1  HN1  SING N N 37 
389 N1  HN1A SING N N 38 
389 C2  H2   SING N N 39 
389 C3  H3   SING N N 40 
389 C3  H3A  SING N N 41 
389 C3  H3B  SING N N 42 
389 N6  HN6  SING N N 43 
389 C7  H7   SING N N 44 
389 C8  H8   SING N N 45 
389 C9  H9   SING N N 46 
389 C9  H9A  SING N N 47 
389 C9  H9B  SING N N 48 
389 C10 H10  SING N N 49 
389 C10 H10A SING N N 50 
389 C10 H10B SING N N 51 
389 C14 H14  SING N N 52 
389 C15 H15  SING N N 53 
389 C15 H15A SING N N 54 
389 C16 H16  SING N N 55 
389 C16 H16A SING N N 56 
389 C17 H17  SING N N 57 
389 C17 H17A SING N N 58 
389 C20 H20  SING N N 59 
389 C20 H20A SING N N 60 
389 N21 HN21 SING N N 61 
389 C22 H22  SING N N 62 
389 C24 H24  SING N N 63 
389 C25 H25  SING N N 64 
389 C26 H26  SING N N 65 
389 C27 H27  SING N N 66 
389 C28 H28  SING N N 67 
389 C30 H30  SING N N 68 
389 C31 H31  SING N N 69 
389 C32 H32  SING N N 70 
389 C33 H33  SING N N 71 
389 C34 H34  SING N N 72 
# 
