data_G13
# 
_chem_comp.id                                    G13 
_chem_comp.name                                  N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H38 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                        478.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G13 
_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        3F7I 
_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 
G13 O25  O25  O 0 1 N N N 75.605 61.033 15.538 ? ? ? O25  G13 1  
G13 C24  C24  C 0 1 N N N 75.889 62.091 16.072 ? ? ? C24  G13 2  
G13 C26  C26  C 0 1 Y N N 75.448 62.385 17.489 ? ? ? C26  G13 3  
G13 C27  C27  C 0 1 Y N N 76.437 62.760 18.393 ? ? ? C27  G13 4  
G13 C28  C28  C 0 1 Y N N 76.124 63.066 19.717 ? ? ? C28  G13 5  
G13 C29  C29  C 0 1 Y N N 74.800 62.999 20.141 ? ? ? C29  G13 6  
G13 C30  C30  C 0 1 Y N N 73.803 62.631 19.238 ? ? ? C30  G13 7  
G13 C32  C32  C 0 1 Y N N 72.483 62.571 19.683 ? ? ? C32  G13 8  
G13 C31  C31  C 0 1 Y N N 74.116 62.326 17.912 ? ? ? C31  G13 9  
G13 C35  C35  C 0 1 Y N N 73.082 61.961 17.038 ? ? ? C35  G13 10 
G13 C34  C34  C 0 1 Y N N 71.764 61.903 17.486 ? ? ? C34  G13 11 
G13 C33  C33  C 0 1 Y N N 71.462 62.207 18.810 ? ? ? C33  G13 12 
G13 N23  N23  N 0 1 N N N 76.593 63.040 15.449 ? ? ? N23  G13 13 
G13 C20  C20  C 0 1 N N S 77.311 62.856 14.202 ? ? ? C20  G13 14 
G13 C16  C16  C 0 1 N N S 78.574 63.718 14.200 ? ? ? C16  G13 15 
G13 C17  C17  C 0 1 N N R 78.323 64.903 13.288 ? ? ? C17  G13 16 
G13 C22  C22  C 0 1 N N N 77.036 64.626 12.516 ? ? ? C22  G13 17 
G13 C21  C21  C 0 1 N N N 76.446 63.321 13.043 ? ? ? C21  G13 18 
G13 C18  C18  C 0 1 N N N 79.530 65.011 12.380 ? ? ? C18  G13 19 
G13 C19  C19  C 0 1 N N N 80.130 63.617 12.350 ? ? ? C19  G13 20 
G13 N15  N15  N 0 1 N N N 79.722 63.009 13.616 ? ? ? N15  G13 21 
G13 C13  C13  C 0 1 N N N 80.275 61.980 14.271 ? ? ? C13  G13 22 
G13 O14  O14  O 0 1 N N N 79.897 61.672 15.393 ? ? ? O14  G13 23 
G13 C8   C8   C 0 1 N N S 81.395 61.189 13.642 ? ? ? C8   G13 24 
G13 C9   C9   C 0 1 N N N 80.860 59.962 12.893 ? ? ? C9   G13 25 
G13 C12  C12  C 0 1 N N N 79.982 60.406 11.729 ? ? ? C12  G13 26 
G13 C11  C11  C 0 1 N N N 80.028 59.069 13.807 ? ? ? C11  G13 27 
G13 C10  C10  C 0 1 N N N 82.009 59.149 12.304 ? ? ? C10  G13 28 
G13 N7   N7   N 0 1 N N N 82.342 60.795 14.676 ? ? ? N7   G13 29 
G13 C5   C5   C 0 1 N N N 83.666 60.828 14.537 ? ? ? C5   G13 30 
G13 O6   O6   O 0 1 N N N 84.224 61.235 13.530 ? ? ? O6   G13 31 
G13 C3   C3   C 0 1 N N S 84.464 60.299 15.698 ? ? ? C3   G13 32 
G13 C4   C4   C 0 1 N N N 84.592 61.350 16.797 ? ? ? C4   G13 33 
G13 N2   N2   N 0 1 N N N 85.775 59.849 15.274 ? ? ? N2   G13 34 
G13 C1   C1   C 0 1 N N N 85.894 58.674 14.426 ? ? ? C1   G13 35 
G13 H27  H27  H 0 1 N N N 77.464 62.815 18.064 ? ? ? H27  G13 36 
G13 H28  H28  H 0 1 N N N 76.903 63.353 20.408 ? ? ? H28  G13 37 
G13 H29  H29  H 0 1 N N N 74.546 63.231 21.165 ? ? ? H29  G13 38 
G13 H32  H32  H 0 1 N N N 72.252 62.808 20.711 ? ? ? H32  G13 39 
G13 H35  H35  H 0 1 N N N 73.309 61.723 16.009 ? ? ? H35  G13 40 
G13 H34  H34  H 0 1 N N N 70.975 61.622 16.804 ? ? ? H34  G13 41 
G13 H33  H33  H 0 1 N N N 70.441 62.161 19.158 ? ? ? H33  G13 42 
G13 HN23 HN23 H 0 0 N N N 76.628 63.945 15.874 ? ? ? HN23 G13 43 
G13 H20  H20  H 0 1 N N N 77.566 61.791 14.100 ? ? ? H20  G13 44 
G13 H16  H16  H 0 1 N N N 78.794 63.994 15.242 ? ? ? H16  G13 45 
G13 H17  H17  H 0 1 N N N 78.196 65.854 13.826 ? ? ? H17  G13 46 
G13 H22  H22  H 0 1 N N N 76.322 65.450 12.666 ? ? ? H22  G13 47 
G13 H22A H22A H 0 0 N N N 77.245 64.544 11.439 ? ? ? H22A G13 48 
G13 H21  H21  H 0 1 N N N 76.441 62.561 12.248 ? ? ? H21  G13 49 
G13 H21A H21A H 0 0 N N N 75.409 63.475 13.376 ? ? ? H21A G13 50 
G13 H18  H18  H 0 1 N N N 79.235 65.334 11.371 ? ? ? H18  G13 51 
G13 H18A H18A H 0 0 N N N 80.250 65.759 12.743 ? ? ? H18A G13 52 
G13 H19  H19  H 0 1 N N N 79.750 63.041 11.494 ? ? ? H19  G13 53 
G13 H19A H19A H 0 0 N N N 81.224 63.640 12.235 ? ? ? H19A G13 54 
G13 H8   H8   H 0 1 N N N 81.906 61.822 12.902 ? ? ? H8   G13 55 
G13 H12  H12  H 0 1 N N N 78.943 60.513 12.073 ? ? ? H12  G13 56 
G13 H12A H12A H 0 0 N N N 80.342 61.372 11.346 ? ? ? H12A G13 57 
G13 H12B H12B H 0 0 N N N 80.027 59.653 10.928 ? ? ? H12B G13 58 
G13 H11  H11  H 0 1 N N N 79.828 58.112 13.302 ? ? ? H11  G13 59 
G13 H11A H11A H 0 0 N N N 80.581 58.883 14.740 ? ? ? H11A G13 60 
G13 H11B H11B H 0 0 N N N 79.075 59.568 14.038 ? ? ? H11B G13 61 
G13 H10  H10  H 0 1 N N N 81.812 58.953 11.240 ? ? ? H10  G13 62 
G13 H10A H10A H 0 0 N N N 82.947 59.714 12.406 ? ? ? H10A G13 63 
G13 H10B H10B H 0 0 N N N 82.095 58.194 12.842 ? ? ? H10B G13 64 
G13 HN7  HN7  H 0 1 N N N 81.973 60.478 15.550 ? ? ? HN7  G13 65 
G13 H3   H3   H 0 1 N N N 83.921 59.434 16.106 ? ? ? H3   G13 66 
G13 H4   H4   H 0 1 N N N 84.623 60.854 17.778 ? ? ? H4   G13 67 
G13 H4A  H4A  H 0 1 N N N 85.518 61.925 16.648 ? ? ? H4A  G13 68 
G13 H4B  H4B  H 0 1 N N N 83.728 62.029 16.757 ? ? ? H4B  G13 69 
G13 HN2  HN2  H 0 1 N N N 86.177 60.606 14.759 ? ? ? HN2  G13 70 
G13 H1   H1   H 0 1 N N N 85.924 58.984 13.371 ? ? ? H1   G13 71 
G13 H1A  H1A  H 0 1 N N N 86.819 58.134 14.676 ? ? ? H1A  G13 72 
G13 H1B  H1B  H 0 1 N N N 85.029 58.015 14.590 ? ? ? H1B  G13 73 
# 
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 
G13 O25 C24  DOUB N N 1  
G13 C24 C26  SING N N 2  
G13 C24 N23  SING N N 3  
G13 C26 C27  DOUB Y N 4  
G13 C26 C31  SING Y N 5  
G13 C27 C28  SING Y N 6  
G13 C28 C29  DOUB Y N 7  
G13 C29 C30  SING Y N 8  
G13 C30 C32  DOUB Y N 9  
G13 C30 C31  SING Y N 10 
G13 C32 C33  SING Y N 11 
G13 C31 C35  DOUB Y N 12 
G13 C35 C34  SING Y N 13 
G13 C34 C33  DOUB Y N 14 
G13 N23 C20  SING N N 15 
G13 C20 C16  SING N N 16 
G13 C20 C21  SING N N 17 
G13 C16 C17  SING N N 18 
G13 C16 N15  SING N N 19 
G13 C17 C22  SING N N 20 
G13 C17 C18  SING N N 21 
G13 C22 C21  SING N N 22 
G13 C18 C19  SING N N 23 
G13 C19 N15  SING N N 24 
G13 N15 C13  SING N N 25 
G13 C13 O14  DOUB N N 26 
G13 C13 C8   SING N N 27 
G13 C8  C9   SING N N 28 
G13 C8  N7   SING N N 29 
G13 C9  C12  SING N N 30 
G13 C9  C11  SING N N 31 
G13 C9  C10  SING N N 32 
G13 N7  C5   SING N N 33 
G13 C5  O6   DOUB N N 34 
G13 C5  C3   SING N N 35 
G13 C3  C4   SING N N 36 
G13 C3  N2   SING N N 37 
G13 N2  C1   SING N N 38 
G13 C27 H27  SING N N 39 
G13 C28 H28  SING N N 40 
G13 C29 H29  SING N N 41 
G13 C32 H32  SING N N 42 
G13 C35 H35  SING N N 43 
G13 C34 H34  SING N N 44 
G13 C33 H33  SING N N 45 
G13 N23 HN23 SING N N 46 
G13 C20 H20  SING N N 47 
G13 C16 H16  SING N N 48 
G13 C17 H17  SING N N 49 
G13 C22 H22  SING N N 50 
G13 C22 H22A SING N N 51 
G13 C21 H21  SING N N 52 
G13 C21 H21A SING N N 53 
G13 C18 H18  SING N N 54 
G13 C18 H18A SING N N 55 
G13 C19 H19  SING N N 56 
G13 C19 H19A SING N N 57 
G13 C8  H8   SING N N 58 
G13 C12 H12  SING N N 59 
G13 C12 H12A SING N N 60 
G13 C12 H12B SING N N 61 
G13 C11 H11  SING N N 62 
G13 C11 H11A SING N N 63 
G13 C11 H11B SING N N 64 
G13 C10 H10  SING N N 65 
G13 C10 H10A SING N N 66 
G13 C10 H10B SING N N 67 
G13 N7  HN7  SING N N 68 
G13 C3  H3   SING N N 69 
G13 C4  H4   SING N N 70 
G13 C4  H4A  SING N N 71 
G13 C4  H4B  SING N N 72 
G13 N2  HN2  SING N N 73 
G13 C1  H1   SING N N 74 
G13 C1  H1A  SING N N 75 
G13 C1  H1B  SING N N 76 
# 
