data_NDL
# 
_chem_comp.id                                    NDL 
_chem_comp.name                                  N-BENZOYL-L-NORLEUCYL-L-LYSYL-L-ARGINYL-L-ARGININE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H53 N11 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-06 
_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                        675.823 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NDL 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        2FP7 
_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 
NDL OXT  OXT  O 0 1 N N N 27.808 45.190 0.145  -7.559  -1.381 -3.484 OXT  NDL 1   
NDL O2   O2   O 0 1 N N N 22.272 41.465 -5.057 6.638   -0.371 2.299  O2   NDL 2   
NDL C1   C1   C 0 1 N N N 22.162 42.376 -5.857 6.738   -0.401 1.088  C1   NDL 3   
NDL C7   C7   C 0 1 Y N N 23.267 42.710 -6.817 8.063   -0.591 0.460  C7   NDL 4   
NDL C6   C6   C 0 1 Y N N 24.602 42.419 -6.486 8.180   -0.631 -0.930 C6   NDL 5   
NDL C5   C5   C 0 1 Y N N 25.632 42.761 -7.376 9.420   -0.804 -1.510 C5   NDL 6   
NDL C4   C4   C 0 1 Y N N 25.340 43.409 -8.581 10.544  -0.947 -0.716 C4   NDL 7   
NDL C3   C3   C 0 1 Y N N 24.007 43.708 -8.905 10.434  -0.914 0.663  C3   NDL 8   
NDL C8   C8   C 0 1 Y N N 22.979 43.366 -8.022 9.201   -0.736 1.255  C8   NDL 9   
NDL N9   N9   N 0 1 N N N 21.149 43.127 -5.928 5.641   -0.261 0.317  N9   NDL 10  
NDL C10  C10  C 0 1 N N S 19.913 43.164 -5.147 4.328   -0.072 0.939  C10  NDL 11  
NDL C12  C12  C 0 1 N N N 19.382 41.776 -4.814 4.119   1.411  1.251  C12  NDL 12  
NDL C11  C11  C 0 1 N N N 18.485 41.430 -6.002 5.134   1.859  2.304  C11  NDL 13  
NDL C14  C14  C 0 1 N N N 17.703 40.155 -5.745 4.925   3.342  2.615  C14  NDL 14  
NDL C13  C13  C 0 1 N N N 16.406 40.469 -5.047 5.940   3.790  3.669  C13  NDL 15  
NDL C15  C15  C 0 1 N N N 19.938 44.185 -4.033 3.252   -0.544 -0.005 C15  NDL 16  
NDL O16  O16  O 0 1 N N N 20.298 45.282 -4.392 3.553   -0.993 -1.091 O16  NDL 17  
NDL N17  N17  N 0 1 N N N 19.551 43.929 -2.855 1.956   -0.466 0.357  N17  NDL 18  
NDL C18  C18  C 0 1 N N S 19.529 45.001 -1.860 0.911   -0.925 -0.561 C18  NDL 19  
NDL C19  C19  C 0 1 N N N 18.456 44.701 -0.818 0.714   -2.433 -0.398 C19  NDL 20  
NDL C20  C20  C 0 1 N N N 17.036 44.775 -1.386 1.985   -3.163 -0.836 C20  NDL 21  
NDL C21  C21  C 0 1 N N N 16.071 44.827 -0.207 1.789   -4.672 -0.673 C21  NDL 22  
NDL C22  C22  C 0 1 N N N 14.621 44.663 -0.642 3.060   -5.402 -1.110 C22  NDL 23  
NDL N23  N23  N 0 1 N N N 13.812 44.585 0.558  2.871   -6.850 -0.954 N23  NDL 24  
NDL C24  C24  C 0 1 N N N 20.842 45.254 -1.179 -0.380  -0.213 -0.248 C24  NDL 25  
NDL O25  O25  O 0 1 N N N 21.003 46.326 -0.591 -0.423  0.597  0.654  O25  NDL 26  
NDL N26  N26  N 0 1 N N N 21.761 44.293 -1.239 -1.488  -0.477 -0.969 N26  NDL 27  
NDL C27  C27  C 0 1 N N S 23.046 44.504 -0.567 -2.742  0.215  -0.664 C27  NDL 28  
NDL C28  C28  C 0 1 N N N 23.081 43.517 0.595  -2.770  1.563  -1.388 C28  NDL 29  
NDL C29  C29  C 0 1 N N N 22.271 43.969 1.807  -1.666  2.464  -0.830 C29  NDL 30  
NDL C30  C30  C 0 1 N N N 22.033 42.790 2.732  -1.694  3.812  -1.553 C30  NDL 31  
NDL N31  N31  N 0 1 N N N 21.519 43.342 3.975  -0.637  4.674  -1.020 N31  NDL 32  
NDL C32  C32  C 0 1 N N N 21.419 42.733 5.147  -0.467  5.943  -1.520 C32  NDL 33  
NDL N33  N33  N 0 1 N N N 21.799 41.454 5.280  -1.290  6.404  -2.520 N33  NDL 34  
NDL N34  N34  N 0 1 N N N 20.949 43.385 6.190  0.473   6.711  -1.045 N34  NDL 35  
NDL C35  C35  C 0 1 N N N 24.214 44.292 -1.494 -3.905  -0.627 -1.125 C35  NDL 36  
NDL O36  O36  O 0 1 N N N 24.074 43.723 -2.581 -3.704  -1.698 -1.656 O36  NDL 37  
NDL N37  N37  N 0 1 N N N 25.372 44.805 -1.051 -5.167  -0.188 -0.948 N37  NDL 38  
NDL C38  C38  C 0 1 N N S 26.626 44.688 -1.810 -6.296  -1.006 -1.396 C38  NDL 39  
NDL C46  C46  C 0 1 N N N 27.644 44.211 -0.787 -6.563  -0.739 -2.855 C46  NDL 40  
NDL O47  O47  O 0 1 N N N 27.394 43.131 -0.197 -5.879  0.054  -3.458 O47  NDL 41  
NDL C39  C39  C 0 1 N N N 26.991 46.023 -2.491 -7.539  -0.651 -0.577 C39  NDL 42  
NDL C40  C40  C 0 1 N N N 26.010 46.466 -3.580 -7.314  -1.038 0.886  C40  NDL 43  
NDL C41  C41  C 0 1 N N N 25.930 45.439 -4.721 -8.557  -0.683 1.705  C41  NDL 44  
NDL N42  N42  N 0 1 N N N 25.202 46.025 -5.845 -8.342  -1.054 3.105  N42  NDL 45  
NDL C43  C43  C 0 1 N N N 23.877 46.044 -5.926 -9.328  -0.828 4.036  C43  NDL 46  
NDL N44  N44  N 0 1 N N N 23.168 45.535 -4.926 -9.136  -1.158 5.282  N44  NDL 47  
NDL N45  N45  N 0 1 N N N 23.301 46.584 -6.990 -10.517 -0.255 3.652  N45  NDL 48  
NDL HOXT HOXT H 0 0 N N N 27.695 44.823 1.014  -7.730  -1.209 -4.420 HOXT NDL 49  
NDL H6   H6   H 0 1 N N N 24.834 41.934 -5.550 7.304   -0.520 -1.551 H6   NDL 50  
NDL H5   H5   H 0 1 N N N 26.656 42.523 -7.129 9.513   -0.831 -2.586 H5   NDL 51  
NDL H4   H4   H 0 1 N N N 26.136 43.678 -9.259 11.512  -1.086 -1.175 H4   NDL 52  
NDL H3   H3   H 0 1 N N N 23.776 44.202 -9.837 11.315  -1.026 1.277  H3   NDL 53  
NDL H8   H8   H 0 1 N N N 21.956 43.609 -8.270 9.116   -0.709 2.331  H8   NDL 54  
NDL HN9  HN9  H 0 1 N N N 21.201 43.820 -6.647 5.721   -0.285 -0.649 HN9  NDL 55  
NDL H10  H10  H 0 1 N N N 19.122 43.567 -5.797 4.278   -0.648 1.863  H10  NDL 56  
NDL H121 1H12 H 0 0 N N N 18.842 41.750 -3.856 3.109   1.564  1.631  H121 NDL 57  
NDL H122 2H12 H 0 0 N N N 20.201 41.049 -4.705 4.257   1.996  0.341  H122 NDL 58  
NDL H111 1H11 H 0 0 N N N 19.120 41.278 -6.887 6.144   1.706  1.924  H111 NDL 59  
NDL H112 2H11 H 0 0 N N N 17.777 42.256 -6.166 4.996   1.274  3.213  H112 NDL 60  
NDL H141 1H14 H 0 0 N N N 18.302 39.490 -5.106 3.915   3.495  2.996  H141 NDL 61  
NDL H142 2H14 H 0 0 N N N 17.487 39.663 -6.705 5.063   3.927  1.706  H142 NDL 62  
NDL H131 1H13 H 0 0 N N N 15.680 39.667 -5.245 5.792   4.847  3.891  H131 NDL 63  
NDL H132 2H13 H 0 0 N N N 16.010 41.424 -5.423 5.802   3.205  4.578  H132 NDL 64  
NDL H133 3H13 H 0 0 N N N 16.581 40.546 -3.964 6.950   3.637  3.288  H133 NDL 65  
NDL HN17 HN17 H 0 0 N N N 19.263 43.004 -2.607 1.716   -0.107 1.225  HN17 NDL 66  
NDL H18  H18  H 0 1 N N N 19.303 45.924 -2.414 1.206   -0.705 -1.587 H18  NDL 67  
NDL H191 1H19 H 0 0 N N N 18.538 45.463 -0.029 0.505   -2.661 0.647  H191 NDL 68  
NDL H192 2H19 H 0 0 N N N 18.622 43.684 -0.433 -0.123  -2.759 -1.016 H192 NDL 69  
NDL H201 1H20 H 0 0 N N N 16.827 43.899 -2.017 2.194   -2.935 -1.881 H201 NDL 70  
NDL H202 2H20 H 0 0 N N N 16.923 45.676 -2.007 2.822   -2.837 -0.219 H202 NDL 71  
NDL H211 1H21 H 0 0 N N N 16.172 45.813 0.270  1.580   -4.900 0.372  H211 NDL 72  
NDL H212 2H21 H 0 0 N N N 16.323 44.012 0.488  0.952   -4.998 -1.290 H212 NDL 73  
NDL H221 1H22 H 0 0 N N N 14.500 43.754 -1.249 3.269   -5.174 -2.156 H221 NDL 74  
NDL H222 2H22 H 0 0 N N N 14.310 45.523 -1.253 3.897   -5.076 -0.493 H222 NDL 75  
NDL H231 1H23 H 0 0 N N N 13.211 45.382 0.607  2.161   -7.123 -1.616 H231 NDL 76  
NDL H232 2H23 H 0 0 N N N 14.407 44.567 1.361  3.730   -7.289 -1.253 H232 NDL 77  
NDL HN26 HN26 H 0 0 N N N 21.578 43.443 -1.733 -1.454  -1.125 -1.690 HN26 NDL 78  
NDL H27  H27  H 0 1 N N N 23.134 45.544 -0.219 -2.816  0.378  0.411  H27  NDL 79  
NDL H281 1H28 H 0 0 N N N 24.129 43.434 0.918  -2.608  1.407  -2.454 H281 NDL 80  
NDL H282 2H28 H 0 0 N N N 22.666 42.561 0.244  -3.739  2.038  -1.233 H282 NDL 81  
NDL H291 1H29 H 0 0 N N N 21.303 44.369 1.470  -1.828  2.620  0.236  H291 NDL 82  
NDL H292 2H29 H 0 0 N N N 22.826 44.750 2.347  -0.697  1.988  -0.985 H292 NDL 83  
NDL H301 1H30 H 0 0 N N N 22.961 42.224 2.902  -1.532  3.655  -2.620 H301 NDL 84  
NDL H302 2H30 H 0 0 N N N 21.306 42.093 2.290  -2.663  4.287  -1.399 H302 NDL 85  
NDL HN31 HN31 H 0 0 N N N 21.205 44.291 3.941  -0.056  4.349  -0.314 HN31 NDL 86  
NDL H331 1H33 H 0 0 N N N 22.169 40.890 4.541  -1.171  7.299  -2.873 H331 NDL 87  
NDL H332 2H33 H 0 0 N N N 21.662 41.142 6.220  -1.991  5.833  -2.874 H332 NDL 88  
NDL HN34 HN34 H 0 0 N N N 20.710 44.323 5.941  0.593   7.606  -1.398 HN34 NDL 89  
NDL HN37 HN37 H 0 0 N N N 25.383 45.284 -0.173 -5.327  0.670  -0.523 HN37 NDL 90  
NDL H38  H38  H 0 1 N N N 26.566 43.979 -2.649 -6.059  -2.060 -1.257 H38  NDL 91  
NDL H391 1H39 H 0 0 N N N 27.963 45.873 -2.983 -7.725  0.421  -0.645 H391 NDL 92  
NDL H392 2H39 H 0 0 N N N 27.010 46.803 -1.716 -8.399  -1.194 -0.968 H392 NDL 93  
NDL H401 1H40 H 0 0 N N N 26.365 47.419 -3.998 -7.128  -2.110 0.954  H401 NDL 94  
NDL H402 2H40 H 0 0 N N N 25.011 46.577 -3.133 -6.454  -0.495 1.277  H402 NDL 95  
NDL H411 1H41 H 0 0 N N N 25.406 44.538 -4.371 -8.743  0.389  1.637  H411 NDL 96  
NDL H412 2H41 H 0 0 N N N 26.946 45.166 -5.042 -9.417  -1.226 1.313  H412 NDL 97  
NDL HN42 HN42 H 0 0 N N N 25.729 46.432 -6.591 -7.503  -1.459 3.376  HN42 NDL 98  
NDL HN44 HN44 H 0 0 N N N 23.771 45.181 -4.211 -9.833  -0.999 5.939  HN44 NDL 99  
NDL H451 1H45 H 0 0 N N N 23.794 46.990 -7.759 -11.213 -0.096 4.308  H451 NDL 100 
NDL H452 2H45 H 0 0 N N N 22.305 46.529 -6.917 -10.660 -0.009 2.724  H452 NDL 101 
# 
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 
NDL OXT C46  SING N N 1   
NDL OXT HOXT SING N N 2   
NDL O2  C1   DOUB N N 3   
NDL C1  C7   SING N N 4   
NDL C1  N9   SING N N 5   
NDL C7  C6   SING Y N 6   
NDL C7  C8   DOUB Y N 7   
NDL C6  C5   DOUB Y N 8   
NDL C6  H6   SING N N 9   
NDL C5  C4   SING Y N 10  
NDL C5  H5   SING N N 11  
NDL C4  C3   DOUB Y N 12  
NDL C4  H4   SING N N 13  
NDL C3  C8   SING Y N 14  
NDL C3  H3   SING N N 15  
NDL C8  H8   SING N N 16  
NDL N9  C10  SING N N 17  
NDL N9  HN9  SING N N 18  
NDL C10 C12  SING N N 19  
NDL C10 C15  SING N N 20  
NDL C10 H10  SING N N 21  
NDL C12 C11  SING N N 22  
NDL C12 H121 SING N N 23  
NDL C12 H122 SING N N 24  
NDL C11 C14  SING N N 25  
NDL C11 H111 SING N N 26  
NDL C11 H112 SING N N 27  
NDL C14 C13  SING N N 28  
NDL C14 H141 SING N N 29  
NDL C14 H142 SING N N 30  
NDL C13 H131 SING N N 31  
NDL C13 H132 SING N N 32  
NDL C13 H133 SING N N 33  
NDL C15 O16  DOUB N N 34  
NDL C15 N17  SING N N 35  
NDL N17 C18  SING N N 36  
NDL N17 HN17 SING N N 37  
NDL C18 C19  SING N N 38  
NDL C18 C24  SING N N 39  
NDL C18 H18  SING N N 40  
NDL C19 C20  SING N N 41  
NDL C19 H191 SING N N 42  
NDL C19 H192 SING N N 43  
NDL C20 C21  SING N N 44  
NDL C20 H201 SING N N 45  
NDL C20 H202 SING N N 46  
NDL C21 C22  SING N N 47  
NDL C21 H211 SING N N 48  
NDL C21 H212 SING N N 49  
NDL C22 N23  SING N N 50  
NDL C22 H221 SING N N 51  
NDL C22 H222 SING N N 52  
NDL N23 H231 SING N N 53  
NDL N23 H232 SING N N 54  
NDL C24 O25  DOUB N N 55  
NDL C24 N26  SING N N 56  
NDL N26 C27  SING N N 57  
NDL N26 HN26 SING N N 58  
NDL C27 C28  SING N N 59  
NDL C27 C35  SING N N 60  
NDL C27 H27  SING N N 61  
NDL C28 C29  SING N N 62  
NDL C28 H281 SING N N 63  
NDL C28 H282 SING N N 64  
NDL C29 C30  SING N N 65  
NDL C29 H291 SING N N 66  
NDL C29 H292 SING N N 67  
NDL C30 N31  SING N N 68  
NDL C30 H301 SING N N 69  
NDL C30 H302 SING N N 70  
NDL N31 C32  SING N N 71  
NDL N31 HN31 SING N N 72  
NDL C32 N33  SING N N 73  
NDL C32 N34  DOUB N Z 74  
NDL N33 H331 SING N N 75  
NDL N33 H332 SING N N 76  
NDL N34 HN34 SING N N 77  
NDL C35 O36  DOUB N N 78  
NDL C35 N37  SING N N 79  
NDL N37 C38  SING N N 80  
NDL N37 HN37 SING N N 81  
NDL C38 C46  SING N N 82  
NDL C38 C39  SING N N 83  
NDL C38 H38  SING N N 84  
NDL C46 O47  DOUB N N 85  
NDL C39 C40  SING N N 86  
NDL C39 H391 SING N N 87  
NDL C39 H392 SING N N 88  
NDL C40 C41  SING N N 89  
NDL C40 H401 SING N N 90  
NDL C40 H402 SING N N 91  
NDL C41 N42  SING N N 92  
NDL C41 H411 SING N N 93  
NDL C41 H412 SING N N 94  
NDL N42 C43  SING N N 95  
NDL N42 HN42 SING N N 96  
NDL C43 N44  DOUB N Z 97  
NDL C43 N45  SING N N 98  
NDL N44 HN44 SING N N 99  
NDL N45 H451 SING N N 100 
NDL N45 H452 SING N N 101 
# 
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 
NDL SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=[N@H])N)CCCNC(=[N@H])N)CCCCN)CCCC)c1ccccc1 
NDL InChI            InChI                1.02b 
;InChI=1/C31H53N11O6/c1-2-3-13-21(39-25(43)20-11-5-4-6-12-20)26(44)40-22(14-7-8-17-32)27(45)41-23(15-9-18-37-30(33)34)28(46)42-24(29(47)48)16-10-19-38-31(35)36/h4-6,11-12,21-24H,2-3,7-10,13-19,32H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H4,33,34,37)(H4,35,36,38)/t21-,22-,23-,24-/m0/s1/f/h33,35,37-42,47H,34,36H2/b33-30-,35-31-
;
NDL InChIKey         InChI                1.02b STUZKRRDLCTWJJ-PSJBWSCNDT 
NDL SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 
NDL SMILES           CACTVS               3.341 CCCC[CH](NC(=O)c1ccccc1)C(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(O)=O 
NDL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](CCCN/C(=N\[H])/N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)c1ccccc1 
NDL SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)NC(CCCNC(=N[H])N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCC)NC(=O)c1ccccc1 
# 
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 
NDL "SYSTEMATIC NAME" ACDLabs              10.04 N-(phenylcarbonyl)-L-norleucyl-L-lysyl-L-arginyl-L-arginine                                                                                             
NDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-benzamidohexanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoic acid" 
# 
