data_2NC
# 
_chem_comp.id                                    2NC 
_chem_comp.name                                  N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-L-argininamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H67 N11 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Peptide Inhibitor p2/NC" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-24 
_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                        769.975 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2NC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BVA 
_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 
2NC N4   N4   N 0 1 N N N 23.513 25.263 18.701 8.765   -2.808 -0.280 N4   2NC 1   
2NC C5   C5   C 0 1 N N S 22.957 26.581 18.672 7.579   -2.396 0.474  C5   2NC 2   
2NC C6   C6   C 0 1 N N N 21.560 26.653 18.006 6.634   -1.658 -0.440 C6   2NC 3   
2NC O7   O7   O 0 1 N N N 20.908 27.695 18.104 6.924   -1.494 -1.606 O7   2NC 4   
2NC C8   C8   C 0 1 N N R 23.868 27.606 17.980 7.999   -1.476 1.623  C8   2NC 5   
2NC O9   O9   O 0 1 N N N 24.035 27.131 16.651 8.547   -0.269 1.090  O9   2NC 6   
2NC C10  C10  C 0 1 N N N 25.255 27.675 18.678 9.052   -2.180 2.480  C10  2NC 7   
2NC N11  N11  N 0 1 N N N 21.108 25.594 17.357 5.468   -1.182 0.039  N11  2NC 8   
2NC C12  C12  C 0 1 N N S 19.823 25.580 16.652 4.608   -0.358 -0.814 C12  2NC 9   
2NC C13  C13  C 0 1 N N N 18.978 24.468 17.195 3.949   0.711  0.019  C13  2NC 10  
2NC O14  O14  O 0 1 N N N 19.037 23.332 16.801 4.147   0.756  1.214  O14  2NC 11  
2NC C15  C15  C 0 1 N N S 20.009 25.423 15.121 3.534   -1.239 -1.456 C15  2NC 12  
2NC C16  C16  C 0 1 N N N 21.047 26.366 14.532 2.793   -2.016 -0.366 C16  2NC 13  
2NC C17  C17  C 0 1 N N N 18.681 25.544 14.435 4.193   -2.223 -2.425 C17  2NC 14  
2NC C18  C18  C 0 1 N N N 20.700 27.818 14.618 1.946   -1.048 0.463  C18  2NC 15  
2NC N36  N36  N 0 1 N N N 13.295 21.054 18.054 -3.335  1.699  -0.406 N36  2NC 16  
2NC C37  C37  C 0 1 N N S 13.125 19.653 18.451 -4.367  1.028  0.389  C37  2NC 17  
2NC C38  C38  C 0 1 N N N 11.704 19.239 18.073 -5.600  0.829  -0.455 C38  2NC 18  
2NC O39  O39  O 0 1 N N N 10.721 19.921 18.356 -5.615  1.211  -1.606 O39  2NC 19  
2NC C40  C40  C 0 1 N N N 13.457 19.451 19.907 -4.714  1.888  1.605  C40  2NC 20  
2NC C41  C41  C 0 1 N N N 13.225 18.070 20.426 -3.496  1.986  2.525  C41  2NC 21  
2NC C42  C42  C 0 1 N N N 11.832 17.765 20.878 -3.838  2.834  3.723  C42  2NC 22  
2NC O43  O43  O 0 1 N N N 11.101 18.671 21.259 -4.947  3.312  3.831  O43  2NC 23  
2NC N44  N44  N 0 1 N N N 11.379 16.542 20.819 -2.911  3.060  4.675  N44  2NC 24  
2NC N45  N45  N 0 1 N N N 11.620 18.040 17.535 -6.686  0.227  0.070  N45  2NC 25  
2NC C46  C46  C 0 1 N N S 10.354 17.477 17.134 -7.885  0.034  -0.750 C46  2NC 26  
2NC C47  C47  C 0 1 N N N 10.245 16.081 17.745 -8.731  1.280  -0.703 C47  2NC 27  
2NC O48  O48  O 0 1 N N N 11.195 15.303 17.768 -8.369  2.235  -0.049 O48  2NC 28  
2NC N56  N56  N 0 1 N N N 8.985  15.722 18.285 -9.891  1.333  -1.388 N56  2NC 29  
2NC C49  C49  C 0 1 N N N 10.214 17.419 15.626 -8.688  -1.149 -0.207 C49  2NC 30  
2NC C50  C50  C 0 1 N N N 10.652 18.675 14.890 -7.876  -2.435 -0.369 C50  2NC 31  
2NC C51  C51  C 0 1 N N N 10.678 18.463 13.371 -8.679  -3.618 0.173  C51  2NC 32  
2NC N52  N52  N 0 1 N N N 9.355  18.053 12.863 -7.901  -4.850 0.018  N52  2NC 33  
2NC C53  C53  C 0 1 N N N 9.081  17.876 11.592 -8.423  -6.050 0.438  C53  2NC 34  
2NC N54  N54  N 0 1 N N N 10.098 18.077 10.749 -7.730  -7.146 0.299  N54  2NC 35  
2NC N55  N55  N 0 1 N N N 7.884  17.506 11.151 -9.675  -6.096 1.003  N55  2NC 36  
2NC C1   C1   C 0 1 N N N 23.650 24.506 19.910 9.490   -3.868 0.131  C1   2NC 37  
2NC O2   O2   O 0 1 N N N 23.250 25.039 20.946 9.163   -4.476 1.128  O2   2NC 38  
2NC C3   C3   C 0 1 N N N 24.267 23.176 19.750 10.707  -4.296 -0.648 C3   2NC 39  
2NC N19  N19  N 0 1 N N N 18.191 24.803 18.278 3.139   1.616  -0.565 N19  2NC 40  
2NC C20  C20  C 0 1 N N S 17.430 23.835 19.062 2.589   2.722  0.223  C20  2NC 41  
2NC C21  C21  C 0 1 N N N 15.973 23.817 18.757 1.212   3.103  -0.324 C21  2NC 42  
2NC C22  C22  C 0 1 N N N 17.736 24.047 20.558 3.526   3.928  0.132  C22  2NC 43  
2NC C23  C23  C 0 1 N N N 19.191 24.078 20.940 4.863   3.586  0.792  C23  2NC 44  
2NC C24  C24  C 0 1 N N N 19.977 22.893 20.527 5.800   4.792  0.701  C24  2NC 45  
2NC C25  C25  C 0 1 N N N 19.416 21.572 21.066 7.137   4.451  1.361  C25  2NC 46  
2NC N26  N26  N 0 1 N N N 15.678 23.643 17.363 0.352   1.913  -0.360 N26  2NC 47  
2NC C27  C27  C 0 1 N N S 14.468 22.935 17.058 -0.973  2.236  -0.905 C27  2NC 48  
2NC C28  C28  C 0 1 N N N 14.468 21.530 17.648 -2.034  1.546  -0.088 C28  2NC 49  
2NC O29  O29  O 0 1 N N N 15.476 20.812 17.667 -1.718  0.853  0.856  O29  2NC 50  
2NC C30  C30  C 0 1 N N N 14.102 22.911 15.561 -1.057  1.761  -2.357 C30  2NC 51  
2NC C31  C31  C 0 1 N N N 15.053 22.101 14.765 -0.102  2.588  -3.220 C31  2NC 52  
2NC C34  C34  C 0 1 N N N 14.535 21.587 13.444 -0.261  2.183  -4.687 C34  2NC 53  
2NC C35  C35  C 0 1 N N N 14.064 20.150 13.634 0.694   3.009  -5.550 C35  2NC 54  
2NC HN4  HN4  H 0 1 N N N 23.819 24.853 17.842 9.027   -2.322 -1.077 HN4  2NC 55  
2NC H5   H5   H 0 1 N N N 22.858 26.838 19.737 7.080   -3.277 0.878  H5   2NC 56  
2NC H8   H8   H 0 1 N N N 23.429 28.614 18.017 7.129   -1.241 2.236  H8   2NC 57  
2NC HO9  HO9  H 0 1 N N N 24.072 27.868 16.053 9.326   -0.403 0.533  HO9  2NC 58  
2NC H10  H10  H 0 1 N N N 26.049 27.691 17.917 9.922   -2.416 1.867  H10  2NC 59  
2NC H10A H10A H 0 0 N N N 25.313 28.589 19.288 9.352   -1.526 3.299  H10A 2NC 60  
2NC H10B H10B H 0 0 N N N 25.385 26.794 19.324 8.634   -3.101 2.886  H10B 2NC 61  
2NC HN11 HN11 H 0 0 N N N 21.668 24.765 17.346 5.199   -1.383 0.949  HN11 2NC 62  
2NC H12  H12  H 0 1 N N N 19.322 26.545 16.819 5.209   0.108  -1.594 H12  2NC 63  
2NC H15  H15  H 0 1 N N N 20.415 24.416 14.942 2.827   -0.612 -2.000 H15  2NC 64  
2NC H16  H16  H 0 1 N N N 21.987 26.214 15.082 2.145   -2.761 -0.828 H16  2NC 65  
2NC H16A H16A H 0 0 N N N 21.115 26.125 13.461 3.515   -2.513 0.280  H16A 2NC 66  
2NC H17  H17  H 0 1 N N N 17.880 25.574 15.188 4.817   -2.920 -1.866 H17  2NC 67  
2NC H17A H17A H 0 0 N N N 18.659 26.469 13.840 3.422   -2.775 -2.963 H17A 2NC 68  
2NC H17B H17B H 0 0 N N N 18.530 24.678 13.774 4.810   -1.674 -3.137 H17B 2NC 69  
2NC H18  H18  H 0 1 N N N 20.615 28.113 15.674 2.594   -0.477 1.128  H18  2NC 70  
2NC H18A H18A H 0 0 N N N 21.489 28.413 14.134 1.416   -0.367 -0.202 H18A 2NC 71  
2NC H18B H18B H 0 0 N N N 19.741 27.996 14.109 1.225   -1.612 1.056  H18B 2NC 72  
2NC HN36 HN36 H 0 0 N N N 12.507 21.669 18.090 -3.588  2.253  -1.160 HN36 2NC 73  
2NC H37  H37  H 0 1 N N N 13.831 18.999 17.919 -3.996  0.059  0.723  H37  2NC 74  
2NC H40  H40  H 0 1 N N N 14.524 19.682 20.040 -5.001  2.886  1.274  H40  2NC 75  
2NC H40A H40A H 0 0 N N N 12.782 20.111 20.472 -5.543  1.433  2.148  H40A 2NC 76  
2NC H41  H41  H 0 1 N N N 13.467 17.369 19.613 -3.209  0.988  2.856  H41  2NC 77  
2NC H41A H41A H 0 0 N N N 13.859 17.975 21.320 -2.667  2.442  1.983  H41A 2NC 78  
2NC HN44 HN44 H 0 0 N N N 10.439 16.529 21.159 -2.024  2.678  4.589  HN44 2NC 79  
2NC HN4A HN4A H 0 0 N N N 11.889 15.748 20.488 -3.131  3.606  5.447  HN4A 2NC 80  
2NC HN45 HN45 H 0 0 N N N 12.455 17.506 17.401 -6.674  -0.078 0.991  HN45 2NC 81  
2NC H46  H46  H 0 1 N N N 9.538  18.119 17.496 -7.591  -0.168 -1.780 H46  2NC 82  
2NC HN56 HN56 H 0 0 N N N 8.339  16.477 18.175 -10.181 0.569  -1.911 HN56 2NC 83  
2NC HN5A HN5A H 0 0 N N N 8.773  14.843 18.713 -10.436 2.135  -1.358 HN5A 2NC 84  
2NC H49  H49  H 0 1 N N N 10.836 16.587 15.265 -8.905  -0.987 0.849  H49  2NC 85  
2NC H49A H49A H 0 0 N N N 9.141  17.297 15.419 -9.623  -1.238 -0.761 H49A 2NC 86  
2NC H50  H50  H 0 1 N N N 9.945  19.485 15.122 -7.659  -2.597 -1.425 H50  2NC 87  
2NC H50A H50A H 0 0 N N N 11.670 18.929 15.219 -6.941  -2.346 0.184  H50A 2NC 88  
2NC H51  H51  H 0 1 N N N 10.968 19.406 12.885 -8.896  -3.457 1.229  H51  2NC 89  
2NC H51A H51A H 0 0 N N N 11.400 17.665 13.144 -9.614  -3.707 -0.380 H51A 2NC 90  
2NC HN52 HN52 H 0 0 N N N 8.623  17.901 13.527 -7.017  -4.818 -0.381 HN52 2NC 91  
2NC HN54 HN54 H 0 0 N N N 9.799  17.920 9.808  -8.099  -7.993 0.595  HN54 2NC 92  
2NC HN55 HN55 H 0 0 N N N 7.254  17.398 11.920 -10.191 -5.280 1.106  HN55 2NC 93  
2NC HN5B HN5B H 0 0 N N N 7.648  17.358 10.191 -10.043 -6.943 1.299  HN5B 2NC 94  
2NC H3   H3   H 0 1 N N N 24.421 22.969 18.681 11.585  -3.777 -0.264 H3   2NC 95  
2NC H3A  H3A  H 0 1 N N N 25.236 23.157 20.270 10.846  -5.372 -0.542 H3A  2NC 96  
2NC H3B  H3B  H 0 1 N N N 23.604 22.411 20.180 10.570  -4.049 -1.701 H3B  2NC 97  
2NC HN19 HN19 H 0 0 N N N 18.139 25.766 18.541 2.920   1.535  -1.506 HN19 2NC 98  
2NC H20  H20  H 0 1 N N N 17.761 22.827 18.770 2.493   2.414  1.264  H20  2NC 99  
2NC H21  H21  H 0 1 N N N 15.519 22.981 19.309 0.761   3.858  0.320  H21  2NC 100 
2NC H21A H21A H 0 0 N N N 15.567 24.795 19.054 1.320   3.503  -1.333 H21A 2NC 101 
2NC H22  H22  H 0 1 N N N 17.301 25.015 20.847 3.692   4.181  -0.915 H22  2NC 102 
2NC H22A H22A H 0 0 N N N 17.310 23.175 21.076 3.075   4.778  0.643  H22A 2NC 103 
2NC H23  H23  H 0 1 N N N 19.642 24.960 20.461 4.697   3.334  1.839  H23  2NC 104 
2NC H23A H23A H 0 0 N N N 19.221 24.100 22.039 5.314   2.736  0.280  H23A 2NC 105 
2NC H24  H24  H 0 1 N N N 19.973 22.845 19.428 5.966   5.045  -0.346 H24  2NC 106 
2NC H24A H24A H 0 0 N N N 20.989 23.012 20.941 5.349   5.642  1.213  H24A 2NC 107 
2NC H25  H25  H 0 1 N N N 19.282 20.864 20.235 6.971   4.198  2.408  H25  2NC 108 
2NC H25A H25A H 0 0 N N N 20.118 21.148 21.799 7.588   3.600  0.850  H25A 2NC 109 
2NC H25B H25B H 0 0 N N N 18.446 21.757 21.551 7.805   5.310  1.296  H25B 2NC 110 
2NC HN26 HN26 H 0 0 N N N 15.600 24.554 16.959 0.787   1.168  -0.884 HN26 2NC 111 
2NC H27  H27  H 0 1 N N N 13.673 23.518 17.546 -1.128  3.315  -0.866 H27  2NC 112 
2NC H30  H30  H 0 1 N N N 13.097 22.477 15.453 -0.778  0.709  -2.411 H30  2NC 113 
2NC H30A H30A H 0 0 N N N 14.140 23.944 15.186 -2.077  1.886  -2.721 H30A 2NC 114 
2NC H31  H31  H 0 1 N N N 15.926 22.735 14.552 -0.335  3.647  -3.108 H31  2NC 115 
2NC H31A H31A H 0 0 N N N 15.271 21.209 15.371 0.925   2.406  -2.902 H31A 2NC 116 
2NC H34  H34  H 0 1 N N N 13.696 22.212 13.105 -0.028  1.124  -4.799 H34  2NC 117 
2NC H34A H34A H 0 0 N N N 15.332 21.624 12.687 -1.288  2.364  -5.005 H34A 2NC 118 
2NC H35  H35  H 0 1 N N N 13.951 19.668 12.652 0.461   4.068  -5.439 H35  2NC 119 
2NC H35A H35A H 0 0 N N N 14.805 19.597 14.230 1.721   2.828  -5.233 H35A 2NC 120 
2NC H35B H35B H 0 0 N N N 13.096 20.148 14.157 0.581   2.721  -6.596 H35B 2NC 121 
# 
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 
2NC C5  N4   SING N N 1   
2NC N4  C1   SING N N 2   
2NC N4  HN4  SING N N 3   
2NC C8  C5   SING N N 4   
2NC C6  C5   SING N N 5   
2NC C5  H5   SING N N 6   
2NC N11 C6   SING N N 7   
2NC C6  O7   DOUB N N 8   
2NC O9  C8   SING N N 9   
2NC C8  C10  SING N N 10  
2NC C8  H8   SING N N 11  
2NC O9  HO9  SING N N 12  
2NC C10 H10  SING N N 13  
2NC C10 H10A SING N N 14  
2NC C10 H10B SING N N 15  
2NC C12 N11  SING N N 16  
2NC N11 HN11 SING N N 17  
2NC C15 C12  SING N N 18  
2NC C12 C13  SING N N 19  
2NC C12 H12  SING N N 20  
2NC O14 C13  DOUB N N 21  
2NC C13 N19  SING N N 22  
2NC C17 C15  SING N N 23  
2NC C16 C15  SING N N 24  
2NC C15 H15  SING N N 25  
2NC C16 C18  SING N N 26  
2NC C16 H16  SING N N 27  
2NC C16 H16A SING N N 28  
2NC C17 H17  SING N N 29  
2NC C17 H17A SING N N 30  
2NC C17 H17B SING N N 31  
2NC C18 H18  SING N N 32  
2NC C18 H18A SING N N 33  
2NC C18 H18B SING N N 34  
2NC C28 N36  SING N N 35  
2NC N36 C37  SING N N 36  
2NC N36 HN36 SING N N 37  
2NC C38 C37  SING N N 38  
2NC C37 C40  SING N N 39  
2NC C37 H37  SING N N 40  
2NC N45 C38  SING N N 41  
2NC C38 O39  DOUB N N 42  
2NC C40 C41  SING N N 43  
2NC C40 H40  SING N N 44  
2NC C40 H40A SING N N 45  
2NC C41 C42  SING N N 46  
2NC C41 H41  SING N N 47  
2NC C41 H41A SING N N 48  
2NC N44 C42  SING N N 49  
2NC C42 O43  DOUB N N 50  
2NC N44 HN44 SING N N 51  
2NC N44 HN4A SING N N 52  
2NC C46 N45  SING N N 53  
2NC N45 HN45 SING N N 54  
2NC C49 C46  SING N N 55  
2NC C46 C47  SING N N 56  
2NC C46 H46  SING N N 57  
2NC C47 O48  DOUB N N 58  
2NC C47 N56  SING N N 59  
2NC N56 HN56 SING N N 60  
2NC N56 HN5A SING N N 61  
2NC C50 C49  SING N N 62  
2NC C49 H49  SING N N 63  
2NC C49 H49A SING N N 64  
2NC C51 C50  SING N N 65  
2NC C50 H50  SING N N 66  
2NC C50 H50A SING N N 67  
2NC N52 C51  SING N N 68  
2NC C51 H51  SING N N 69  
2NC C51 H51A SING N N 70  
2NC C53 N52  SING N N 71  
2NC N52 HN52 SING N N 72  
2NC N54 C53  DOUB N N 73  
2NC N55 C53  SING N N 74  
2NC N54 HN54 SING N N 75  
2NC N55 HN55 SING N N 76  
2NC N55 HN5B SING N N 77  
2NC C3  C1   SING N N 78  
2NC C1  O2   DOUB N N 79  
2NC C3  H3   SING N N 80  
2NC C3  H3A  SING N N 81  
2NC C3  H3B  SING N N 82  
2NC N19 C20  SING N N 83  
2NC N19 HN19 SING N N 84  
2NC C21 C20  SING N N 85  
2NC C20 C22  SING N N 86  
2NC C20 H20  SING N N 87  
2NC N26 C21  SING N N 88  
2NC C21 H21  SING N N 89  
2NC C21 H21A SING N N 90  
2NC C22 C23  SING N N 91  
2NC C22 H22  SING N N 92  
2NC C22 H22A SING N N 93  
2NC C24 C23  SING N N 94  
2NC C23 H23  SING N N 95  
2NC C23 H23A SING N N 96  
2NC C24 C25  SING N N 97  
2NC C24 H24  SING N N 98  
2NC C24 H24A SING N N 99  
2NC C25 H25  SING N N 100 
2NC C25 H25A SING N N 101 
2NC C25 H25B SING N N 102 
2NC C27 N26  SING N N 103 
2NC N26 HN26 SING N N 104 
2NC C30 C27  SING N N 105 
2NC C27 C28  SING N N 106 
2NC C27 H27  SING N N 107 
2NC C28 O29  DOUB N N 108 
2NC C31 C30  SING N N 109 
2NC C30 H30  SING N N 110 
2NC C30 H30A SING N N 111 
2NC C34 C31  SING N N 112 
2NC C31 H31  SING N N 113 
2NC C31 H31A SING N N 114 
2NC C34 C35  SING N N 115 
2NC C34 H34  SING N N 116 
2NC C34 H34A SING N N 117 
2NC C35 H35  SING N N 118 
2NC C35 H35A SING N N 119 
2NC C35 H35B SING N N 120 
# 
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 
2NC SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(CCCC)CNC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N)CCC(=O)N)CCCC)C(C)CC)C(NC(=O)C)C(O)C 
2NC InChI            InChI                1.02b 
;InChI=1/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1/f/h38,40,42-46H,36-37,39H2/b38-35+
;
2NC InChIKey         InChI                1.02b MQPXOVRKKPPKFZ-BSELKZFBDR 
2NC SMILES_CANONICAL CACTVS               3.341 CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC 
2NC SMILES           CACTVS               3.341 CCCC[CH](CN[CH](CCCC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC 
2NC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC)NC[C@H](CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C 
2NC SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCC)NCC(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C 
# 
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 
2NC "SYSTEMATIC NAME" ACDLabs              10.04 N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-L-argininamide                                                                                                             
2NC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxo-pentan-2-yl]pentanediamide 
# 
