data_9NU
# 
_chem_comp.id                                    9NU 
_chem_comp.name                                  "(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-22 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        588.697 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9NU 
_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        5G0W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9NU O3   O3   O 0 1 N N N 4.658  15.675 -0.731 3.156  -2.623 -0.304 O3   9NU 1  
9NU C17  C17  C 0 1 N N N 5.738  15.748 -1.309 3.205  -1.467 0.066  C17  9NU 2  
9NU C18  C18  C 0 1 Y N N 6.690  14.591 -1.303 4.515  -0.818 0.290  C18  9NU 3  
9NU C23  C23  C 0 1 Y N N 8.047  14.806 -1.065 5.696  -1.531 0.079  C23  9NU 4  
9NU C22  C22  C 0 1 Y N N 8.935  13.745 -1.037 6.914  -0.920 0.290  C22  9NU 5  
9NU C21  C21  C 0 1 Y N N 8.501  12.439 -1.232 6.968  0.397  0.711  C21  9NU 6  
9NU C24  C24  C 0 1 N N N 9.477  11.287 -1.170 8.302  1.058  0.941  C24  9NU 7  
9NU N4   N4   N 0 1 Y N N 10.177 11.208 0.126  8.753  1.692  -0.300 N4   9NU 8  
9NU N5   N5   N 0 1 Y N N 9.638  10.504 1.153  8.897  1.061  -1.543 N5   9NU 9  
9NU C27  C27  C 0 1 Y N N 10.524 10.631 2.132  9.319  1.949  -2.406 C27  9NU 10 
9NU C26  C26  C 0 1 Y N N 11.603 11.421 1.758  9.457  3.172  -1.741 C26  9NU 11 
9NU C25  C25  C 0 1 Y N N 11.346 11.778 0.469  9.097  2.988  -0.450 C25  9NU 12 
9NU C20  C20  C 0 1 Y N N 7.148  12.224 -1.474 5.801  1.110  0.922  C20  9NU 13 
9NU C19  C19  C 0 1 Y N N 6.253  13.281 -1.512 4.576  0.512  0.709  C19  9NU 14 
9NU N3   N3   N 0 1 N N N 6.128  16.856 -1.965 2.067  -0.773 0.265  N3   9NU 15 
9NU C2   C2   C 0 1 N N S 5.437  18.132 -1.815 0.774  -1.376 -0.068 C2   9NU 16 
9NU C1   C1   C 0 1 N N R 6.443  19.255 -1.545 0.234  -2.130 1.149  C1   9NU 17 
9NU O4   O4   O 0 1 N N N 7.324  19.264 -2.683 -1.033 -2.708 0.828  O4   9NU 18 
9NU C28  C28  C 0 1 N N N 7.436  20.440 -3.539 -1.119 -4.108 1.100  C28  9NU 19 
9NU C31  C31  C 0 1 N N N 6.126  20.883 -4.159 -0.956 -4.346 2.603  C31  9NU 20 
9NU C30  C30  C 0 1 N N N 8.099  21.591 -2.810 -2.482 -4.634 0.645  C30  9NU 21 
9NU C29  C29  C 0 1 N N N 8.355  19.884 -4.604 -0.010 -4.844 0.344  C29  9NU 22 
9NU C    C    C 0 1 N N N 7.198  19.091 -0.246 0.069  -1.158 2.319  C    9NU 23 
9NU C3   C3   C 0 1 N N N 4.313  18.237 -2.849 -0.199 -0.294 -0.461 C3   9NU 24 
9NU O    O    O 0 1 N N N 3.367  18.997 -2.644 0.116  0.872  -0.352 O    9NU 25 
9NU N    N    N 0 1 N N N 4.448  17.533 -3.984 -1.417 -0.623 -0.933 N    9NU 26 
9NU C4   C4   C 0 1 N N S 3.470  17.585 -5.072 -2.322 0.423  -1.416 C4   9NU 27 
9NU C7   C7   C 0 1 N N N 2.299  16.643 -4.850 -3.148 1.011  -0.252 C7   9NU 28 
9NU N1   N1   N 0 1 N N N 1.689  16.564 -6.181 -4.511 1.237  -0.755 N1   9NU 29 
9NU C6   C6   C 0 1 N N S 2.677  16.868 -7.230 -4.563 0.842  -2.174 C6   9NU 30 
9NU C15  C15  C 0 1 N N N 2.761  15.745 -8.266 -5.887 0.196  -2.491 C15  9NU 31 
9NU N2   N2   N 0 1 N N N 2.726  14.513 -7.774 -6.301 0.099  -3.770 N2   9NU 32 
9NU C16  C16  C 0 1 N N N 1.813  13.502 -8.274 -7.588 -0.530 -4.078 C16  9NU 33 
9NU O2   O2   O 0 1 N N N 2.743  15.997 -9.471 -6.580 -0.238 -1.595 O2   9NU 34 
9NU C5   C5   C 0 1 N N N 3.972  17.074 -6.425 -3.410 -0.178 -2.345 C5   9NU 35 
9NU C8   C8   C 0 1 N N N 0.347  16.479 -6.429 -5.543 1.722  -0.036 C8   9NU 36 
9NU O1   O1   O 0 1 N N N -0.109 16.681 -7.545 -6.654 1.775  -0.526 O1   9NU 37 
9NU C9   C9   C 0 1 Y N N -0.592 16.158 -5.302 -5.323 2.191  1.349  C9   9NU 38 
9NU C14  C14  C 0 1 Y N N -0.438 15.011 -4.520 -6.355 2.819  2.048  C14  9NU 39 
9NU C13  C13  C 0 1 Y N N -1.317 14.746 -3.479 -6.143 3.253  3.341  C13  9NU 40 
9NU C12  C12  C 0 1 Y N N -2.402 15.576 -3.253 -4.912 3.068  3.943  C12  9NU 41 
9NU C11  C11  C 0 1 Y N N -2.584 16.699 -4.042 -3.885 2.446  3.255  C11  9NU 42 
9NU C10  C10  C 0 1 Y N N -1.688 16.990 -5.063 -4.085 2.002  1.965  C10  9NU 43 
9NU H3   H3   H 0 1 N N N 6.918  16.803 -2.576 2.104  0.125  0.629  H3   9NU 44 
9NU H23  H23  H 0 1 N N N 8.409  15.810 -0.901 5.656  -2.559 -0.249 H23  9NU 45 
9NU H19  H19  H 0 1 N N N 5.208  13.090 -1.705 3.666  1.071  0.870  H19  9NU 46 
9NU H22  H22  H 0 1 N N N 9.983  13.935 -0.861 7.829  -1.471 0.127  H22  9NU 47 
9NU H241 H241 H 0 0 N N N 8.926  10.349 -1.331 8.204  1.813  1.720  H241 9NU 48 
9NU H242 H242 H 0 0 N N N 10.224 11.415 -1.967 9.030  0.308  1.251  H242 9NU 49 
9NU H20  H20  H 0 1 N N N 6.790  11.218 -1.635 5.849  2.137  1.251  H20  9NU 50 
9NU H25  H25  H 0 1 N N N 11.965 12.402 -0.160 9.090  3.742  0.323  H25  9NU 51 
9NU H27  H27  H 0 1 N N N 10.419 10.174 3.105  9.526  1.769  -3.450 H27  9NU 52 
9NU H26  H26  H 0 1 N N N 12.459 11.693 2.358  9.788  4.101  -2.182 H26  9NU 53 
9NU H2   H2   H 0 1 N N N 4.899  18.036 -0.861 0.900  -2.070 -0.899 H2   9NU 54 
9NU H1   H1   H 0 1 N N N 5.891  20.205 -1.506 0.933  -2.919 1.427  H1   9NU 55 
9NU HC1  HC1  H 0 1 N N N 7.898  19.930 -0.120 -0.725 -0.447 2.092  HC1  9NU 56 
9NU HC2  HC2  H 0 1 N N N 6.486  19.079 0.593  -0.188 -1.715 3.220  HC2  9NU 57 
9NU HC3  HC3  H 0 1 N N N 7.759  18.145 -0.265 1.003  -0.620 2.479  HC3  9NU 58 
9NU H311 H311 H 0 0 N N N 6.298  21.770 -4.786 -1.663 -3.720 3.148  H311 9NU 59 
9NU H312 H312 H 0 0 N N N 5.720  20.070 -4.779 -1.151 -5.395 2.828  H312 9NU 60 
9NU H313 H313 H 0 0 N N N 5.409  21.130 -3.363 0.061  -4.093 2.903  H313 9NU 61 
9NU H301 H301 H 0 0 N N N 8.168  22.460 -3.481 -2.598 -4.464 -0.426 H301 9NU 62 
9NU H302 H302 H 0 0 N N N 7.502  21.858 -1.926 -2.547 -5.701 0.853  H302 9NU 63 
9NU H303 H303 H 0 0 N N N 9.109  21.291 -2.493 -3.271 -4.109 1.183  H303 9NU 64 
9NU H291 H291 H 0 0 N N N 8.554  20.659 -5.358 0.960  -4.540 0.736  H291 9NU 65 
9NU H292 H292 H 0 0 N N N 9.303  19.569 -4.143 -0.134 -5.919 0.474  H292 9NU 66 
9NU H293 H293 H 0 0 N N N 7.876  19.019 -5.086 -0.068 -4.596 -0.716 H293 9NU 67 
9NU H    H    H 0 1 N N N 5.252  16.948 -4.091 -1.696 -1.552 -0.953 H    9NU 68 
9NU H4   H4   H 0 1 N N N 3.093  18.611 -5.192 -1.764 1.208  -1.928 H4   9NU 69 
9NU H71C H71C H 0 0 N N N 2.644  15.654 -4.513 -3.171 0.306  0.579  H71C 9NU 70 
9NU H72C H72C H 0 0 N N N 1.593  17.055 -4.114 -2.711 1.956  0.072  H72C 9NU 71 
9NU H51C H51C H 0 0 N N N 4.623  17.817 -6.910 -3.066 -0.210 -3.379 H51C 9NU 72 
9NU H52C H52C H 0 0 N N N 4.519  16.127 -6.310 -3.711 -1.168 -2.004 H52C 9NU 73 
9NU H6   H6   H 0 1 N N N 2.413  17.809 -7.735 -4.403 1.710  -2.815 H6   9NU 74 
9NU HA   HA   H 0 1 N N N 3.352  14.273 -7.032 -5.747 0.446  -4.486 HA   9NU 75 
9NU H161 H161 H 0 0 N N N 1.963  12.564 -7.719 -7.751 -0.516 -5.155 H161 9NU 76 
9NU H162 H162 H 0 0 N N N 0.777  13.845 -8.140 -7.582 -1.561 -3.724 H162 9NU 77 
9NU H163 H163 H 0 0 N N N 2.007  13.330 -9.343 -8.388 0.020  -3.582 H163 9NU 78 
9NU H14  H14  H 0 1 N N N 0.371  14.326 -4.727 -7.317 2.964  1.579  H14  9NU 79 
9NU H10  H10  H 0 1 N N N -1.840 17.866 -5.676 -3.283 1.513  1.430  H10  9NU 80 
9NU H13  H13  H 0 1 N N N -1.154 13.889 -2.843 -6.941 3.739  3.883  H13  9NU 81 
9NU H12  H12  H 0 1 N N N -3.104 15.348 -2.464 -4.751 3.411  4.955  H12  9NU 82 
9NU H11  H11  H 0 1 N N N -3.426 17.351 -3.863 -2.926 2.305  3.731  H11  9NU 83 
# 
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 
9NU O3  C17  DOUB N N 1  
9NU C17 C18  SING N N 2  
9NU C17 N3   SING N N 3  
9NU C18 C23  SING Y N 4  
9NU C18 C19  DOUB Y N 5  
9NU C23 C22  DOUB Y N 6  
9NU C22 C21  SING Y N 7  
9NU C21 C24  SING N N 8  
9NU C21 C20  DOUB Y N 9  
9NU C24 N4   SING N N 10 
9NU N4  N5   SING Y N 11 
9NU N4  C25  SING Y N 12 
9NU N5  C27  DOUB Y N 13 
9NU C27 C26  SING Y N 14 
9NU C26 C25  DOUB Y N 15 
9NU C20 C19  SING Y N 16 
9NU N3  C2   SING N N 17 
9NU C2  C1   SING N N 18 
9NU C2  C3   SING N N 19 
9NU C1  O4   SING N N 20 
9NU C1  C    SING N N 21 
9NU O4  C28  SING N N 22 
9NU C28 C31  SING N N 23 
9NU C28 C30  SING N N 24 
9NU C28 C29  SING N N 25 
9NU C3  O    DOUB N N 26 
9NU C3  N    SING N N 27 
9NU N   C4   SING N N 28 
9NU C4  C7   SING N N 29 
9NU C4  C5   SING N N 30 
9NU C7  N1   SING N N 31 
9NU N1  C6   SING N N 32 
9NU N1  C8   SING N N 33 
9NU C6  C15  SING N N 34 
9NU C6  C5   SING N N 35 
9NU C15 N2   SING N N 36 
9NU C15 O2   DOUB N N 37 
9NU N2  C16  SING N N 38 
9NU C8  O1   DOUB N N 39 
9NU C8  C9   SING N N 40 
9NU C9  C14  SING Y N 41 
9NU C9  C10  DOUB Y N 42 
9NU C14 C13  DOUB Y N 43 
9NU C13 C12  SING Y N 44 
9NU C12 C11  DOUB Y N 45 
9NU C11 C10  SING Y N 46 
9NU N3  H3   SING N N 47 
9NU C23 H23  SING N N 48 
9NU C19 H19  SING N N 49 
9NU C22 H22  SING N N 50 
9NU C24 H241 SING N N 51 
9NU C24 H242 SING N N 52 
9NU C20 H20  SING N N 53 
9NU C25 H25  SING N N 54 
9NU C27 H27  SING N N 55 
9NU C26 H26  SING N N 56 
9NU C2  H2   SING N N 57 
9NU C1  H1   SING N N 58 
9NU C   HC1  SING N N 59 
9NU C   HC2  SING N N 60 
9NU C   HC3  SING N N 61 
9NU C31 H311 SING N N 62 
9NU C31 H312 SING N N 63 
9NU C31 H313 SING N N 64 
9NU C30 H301 SING N N 65 
9NU C30 H302 SING N N 66 
9NU C30 H303 SING N N 67 
9NU C29 H291 SING N N 68 
9NU C29 H292 SING N N 69 
9NU C29 H293 SING N N 70 
9NU N   H    SING N N 71 
9NU C4  H4   SING N N 72 
9NU C7  H71C SING N N 73 
9NU C7  H72C SING N N 74 
9NU C5  H51C SING N N 75 
9NU C5  H52C SING N N 76 
9NU C6  H6   SING N N 77 
9NU N2  HA   SING N N 78 
9NU C16 H161 SING N N 79 
9NU C16 H162 SING N N 80 
9NU C16 H163 SING N N 81 
9NU C14 H14  SING N N 82 
9NU C10 H10  SING N N 83 
9NU C13 H13  SING N N 84 
9NU C12 H12  SING N N 85 
9NU C11 H11  SING N N 86 
# 
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 
9NU InChI            InChI                1.03  
"InChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1" 
9NU InChIKey         InChI                1.03  CTUBNTAXILQBGR-FBZFJNBBSA-N 
9NU SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C" 
9NU SMILES           CACTVS               3.385 "CNC(=O)[CH]1C[CH](CN1C(=O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4cccn4)cc3)[CH](C)OC(C)(C)C" 
9NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C" 
9NU SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NC1CC(N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)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 
9NU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9NU "Create component" 2016-03-22 EBI  
9NU "Initial release"  2016-11-30 RCSB 
# 
