data_NB2
# 
_chem_comp.id                                    NB2 
_chem_comp.name                                  "(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H56 N6 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-10 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        664.899 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NB2 
_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        7TFR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
NB2 C1  C1  C 0 1 N N S N N N -13.434 -38.686 -16.322 6.328  0.420  -0.945 C1  NB2 1   
NB2 C10 C2  C 0 1 N N N N N N -9.022  -40.906 -19.264 1.683  -1.961 -1.797 C10 NB2 2   
NB2 C11 C3  C 0 1 N N S N N N -8.208  -39.675 -18.952 2.458  -3.284 -1.623 C11 NB2 3   
NB2 C12 C4  C 0 1 N N R N N N -8.699  -39.097 -17.641 3.444  -3.019 -0.465 C12 NB2 4   
NB2 C13 C5  C 0 1 N N N N N N -10.470 -42.271 -17.665 0.836  -0.593 0.170  C13 NB2 5   
NB2 C14 C6  C 0 1 N N S N N N -10.466 -43.535 -18.544 -0.498 -0.346 -0.486 C14 NB2 6   
NB2 C17 C7  C 0 1 N N N N N N -11.829 -43.929 -19.230 -0.408 0.897  -1.373 C17 NB2 7   
NB2 C18 C8  C 0 1 N N N N N N -8.469  -45.050 -18.048 -2.786 -0.540 0.331  C18 NB2 8   
NB2 C2  C9  C 0 1 N N N N N N -13.426 -37.266 -15.770 7.056  -0.327 -2.032 C2  NB2 9   
NB2 C21 C10 C 0 1 N N N N N N -7.283  -39.656 -17.753 2.313  -4.036 -0.298 C21 NB2 10  
NB2 C22 C11 C 0 1 N N N N N N -6.178  -38.609 -17.824 2.694  -5.518 -0.283 C22 NB2 11  
NB2 C23 C12 C 0 1 N N N N N N -6.843  -40.931 -17.058 1.143  -3.648 0.609  C23 NB2 12  
NB2 C24 C13 C 0 1 N N N N N N -6.572  -46.370 -16.994 -5.096 -0.796 1.060  C24 NB2 13  
NB2 C25 C14 C 0 1 N N N N N N -5.659  -45.131 -16.733 -5.033 -2.321 0.943  C25 NB2 14  
NB2 C26 C15 C 0 1 N N N N N N -5.835  -44.517 -15.344 -4.418 -2.905 2.216  C26 NB2 15  
NB2 C27 C16 C 0 1 N N N N N N -5.563  -45.571 -14.268 -5.279 -2.522 3.421  C27 NB2 16  
NB2 C28 C17 C 0 1 N N N N N N -6.504  -46.768 -14.437 -5.343 -0.998 3.539  C28 NB2 17  
NB2 C29 C18 C 0 1 N N N N N N -6.410  -47.389 -15.836 -5.958 -0.413 2.266  C29 NB2 18  
NB2 C30 C19 C 0 1 N N N N N N -6.162  -46.933 -18.375 -5.712 -0.212 -0.213 C30 NB2 19  
NB2 C32 C20 C 0 1 N N N N N N -6.750  -48.454 -20.833 -6.534 2.062  -1.659 C32 NB2 20  
NB2 C33 C21 C 0 1 N N N N N N -5.251  -48.291 -21.077 -7.913 1.412  -1.785 C33 NB2 21  
NB2 C34 C22 C 0 1 N N N N N N -7.572  -47.367 -21.531 -5.639 1.585  -2.805 C34 NB2 22  
NB2 C35 C23 C 0 1 N N N N N N -7.230  -49.852 -21.241 -6.680 3.584  -1.726 C35 NB2 23  
NB2 C38 C24 C 0 1 N N N N N N -15.450 -41.164 -17.254 5.975  3.048  0.468  C38 NB2 24  
NB2 C39 C25 C 0 1 N N N N N N -16.193 -42.497 -17.052 6.169  4.113  1.570  C39 NB2 25  
NB2 C4  C26 C 0 1 N N N N N N -14.349 -39.629 -15.504 7.339  0.958  0.069  C4  NB2 26  
NB2 C41 C27 C 0 1 N N N N N N -15.090 -42.021 -15.018 7.593  2.363  2.122  C41 NB2 27  
NB2 C43 C28 C 0 1 N N N N N N -12.839 -44.419 -18.170 0.042  2.093  -0.532 C43 NB2 28  
NB2 C44 C29 C 0 1 N N N N N N -12.404 -42.665 -19.902 0.605  0.651  -2.493 C44 NB2 29  
NB2 C45 C30 C 0 1 N N N N N N -11.653 -45.042 -20.279 -1.781 1.189  -1.983 C45 NB2 30  
NB2 C5  C31 C 0 1 N N S N N N -14.483 -41.056 -16.051 6.610  1.799  1.120  C5  NB2 31  
NB2 C6  C32 C 0 1 N N N N N N -11.172 -39.287 -17.296 4.137  -0.627 -0.736 C6  NB2 32  
NB2 C8  C33 C 0 1 N N S N N N -9.826  -40.001 -17.117 3.177  -1.559 -0.042 C8  NB2 33  
NB2 N16 N1  N 0 1 N N N N N N -9.787  -44.727 -17.912 -1.518 -0.137 0.545  N16 NB2 34  
NB2 N20 N2  N 0 1 N N N N N N -7.938  -45.825 -17.074 -3.743 -0.263 1.238  N20 NB2 35  
NB2 N3  N3  N 0 1 N N N N N N -12.095 -39.291 -16.302 5.394  -0.485 -0.270 N3  NB2 36  
NB2 N40 N4  N 0 1 N N N N N N -16.138 -42.648 -15.599 7.327  3.660  2.351  N40 NB2 37  
NB2 N46 N5  N 0 1 N N N N N N -14.194 -36.399 -16.305 6.805  -1.565 -2.235 N46 NB2 38  
NB2 N9  N6  N 0 1 N N N N N N -9.780  -41.172 -18.009 1.788  -1.290 -0.481 N9  NB2 39  
NB2 O15 O1  O 0 1 N N N N N N -11.120 -42.314 -16.600 1.053  -0.164 1.284  O15 NB2 40  
NB2 O19 O2  O 0 1 N N N N N N -7.834  -44.536 -18.986 -3.066 -1.153 -0.681 O19 NB2 41  
NB2 O36 O3  O 0 1 N N N N N N -6.480  -49.606 -18.377 -6.692 1.931  0.969  O36 NB2 42  
NB2 O37 O4  O 0 1 N N N N N N -8.531  -48.152 -18.808 -4.460 2.102  -0.031 O37 NB2 43  
NB2 O42 O5  O 0 1 N N N N N N -14.927 -41.926 -13.798 8.491  1.735  2.643  O42 NB2 44  
NB2 O7  O6  O 0 1 N N N N N N -11.449 -38.756 -18.373 3.779  -0.005 -1.713 O7  NB2 45  
NB2 S31 S1  S 0 1 N N N N N N -7.071  -48.382 -18.988 -5.787 1.595  -0.073 S31 NB2 46  
NB2 H1  H1  H 0 1 N N N N N N -13.805 -38.658 -17.357 5.775  1.252  -1.383 H1  NB2 47  
NB2 H2  H2  H 0 1 N N N N N N -9.709  -40.717 -20.102 2.144  -1.350 -2.573 H2  NB2 48  
NB2 H3  H3  H 0 1 N N N N N N -8.367  -41.754 -19.511 0.640  -2.161 -2.040 H3  NB2 49  
NB2 H4  H4  H 0 1 N N N N N N -7.997  -38.975 -19.774 2.732  -3.832 -2.524 H4  NB2 50  
NB2 H5  H5  H 0 1 N N N N N N -8.827  -38.007 -17.560 4.481  -3.353 -0.506 H5  NB2 51  
NB2 H6  H6  H 0 1 N N N N N N -9.816  -43.269 -19.390 -0.769 -1.209 -1.094 H6  NB2 52  
NB2 H7  H7  H 0 1 N N N N N N -12.784 -36.999 -14.944 7.789  0.182  -2.640 H7  NB2 53  
NB2 H8  H8  H 0 1 N N N N N N -5.558  -38.667 -16.917 3.169  -5.781 -1.228 H8  NB2 54  
NB2 H9  H9  H 0 1 N N N N N N -5.552  -38.797 -18.708 3.387  -5.707 0.537  H9  NB2 55  
NB2 H10 H10 H 0 1 N N N N N N -6.626  -37.607 -17.898 1.797  -6.122 -0.147 H10 NB2 56  
NB2 H11 H11 H 0 1 N N N N N N -6.178  -40.681 -16.219 0.423  -4.465 0.643  H11 NB2 57  
NB2 H12 H12 H 0 1 N N N N N N -7.727  -41.465 -16.679 1.514  -3.447 1.614  H12 NB2 58  
NB2 H13 H13 H 0 1 N N N N N N -6.306  -41.572 -17.773 0.660  -2.754 0.215  H13 NB2 59  
NB2 H14 H14 H 0 1 N N N N N N -4.610  -45.444 -16.844 -6.040 -2.717 0.811  H14 NB2 60  
NB2 H15 H15 H 0 1 N N N N N N -5.894  -44.363 -17.484 -4.419 -2.593 0.084  H15 NB2 61  
NB2 H16 H16 H 0 1 N N N N N N -5.129  -43.682 -15.223 -4.372 -3.991 2.132  H16 NB2 62  
NB2 H17 H17 H 0 1 N N N N N N -6.865  -44.145 -15.238 -3.411 -2.508 2.348  H17 NB2 63  
NB2 H18 H18 H 0 1 N N N N N N -4.522  -45.915 -14.353 -6.286 -2.918 3.289  H18 NB2 64  
NB2 H19 H19 H 0 1 N N N N N N -5.721  -45.124 -13.276 -4.841 -2.938 4.328  H19 NB2 65  
NB2 H20 H20 H 0 1 N N N N N N -7.538  -46.432 -14.268 -5.956 -0.725 4.397  H20 NB2 66  
NB2 H21 H21 H 0 1 N N N N N N -6.241  -47.533 -13.692 -4.336 -0.601 3.671  H21 NB2 67  
NB2 H22 H22 H 0 1 N N N N N N -7.201  -48.148 -15.931 -6.003 0.673  2.349  H22 NB2 68  
NB2 H23 H23 H 0 1 N N N N N N -5.426  -47.870 -15.935 -6.965 -0.810 2.133  H23 NB2 69  
NB2 H24 H24 H 0 1 N N N N N N -5.099  -47.210 -18.316 -5.098 -0.485 -1.071 H24 NB2 70  
NB2 H25 H25 H 0 1 N N N N N N -6.290  -46.126 -19.112 -6.719 -0.609 -0.345 H25 NB2 71  
NB2 H26 H26 H 0 1 N N N N N N -4.705  -49.092 -20.557 -8.551 1.752  -0.969 H26 NB2 72  
NB2 H27 H27 H 0 1 N N N N N N -5.047  -48.349 -22.156 -8.361 1.692  -2.738 H27 NB2 73  
NB2 H28 H28 H 0 1 N N N N N N -4.921  -47.314 -20.693 -7.809 0.328  -1.738 H28 NB2 74  
NB2 H29 H29 H 0 1 N N N N N N -7.208  -46.376 -21.222 -5.535 0.501  -2.757 H29 NB2 75  
NB2 H30 H30 H 0 1 N N N N N N -7.468  -47.472 -22.621 -6.087 1.866  -3.758 H30 NB2 76  
NB2 H31 H31 H 0 1 N N N N N N -8.631  -47.472 -21.252 -4.656 2.049  -2.715 H31 NB2 77  
NB2 H32 H32 H 0 1 N N N N N N -6.624  -50.613 -20.727 -5.697 4.047  -1.636 H32 NB2 78  
NB2 H33 H33 H 0 1 N N N N N N -8.287  -49.973 -20.960 -7.128 3.865  -2.679 H33 NB2 79  
NB2 H34 H34 H 0 1 N N N N N N -7.124  -49.973 -22.329 -7.318 3.924  -0.910 H34 NB2 80  
NB2 H35 H35 H 0 1 N N N N N N -14.890 -41.174 -18.200 4.916  2.886  0.264  H35 NB2 81  
NB2 H36 H36 H 0 1 N N N N N N -16.159 -40.323 -17.256 6.507  3.327  -0.442 H36 NB2 82  
NB2 H37 H37 H 0 1 N N N N N N -17.231 -42.436 -17.410 6.373  5.086  1.123  H37 NB2 83  
NB2 H38 H38 H 0 1 N N N N N N -15.678 -43.325 -17.561 5.284  4.166  2.204  H38 NB2 84  
NB2 H39 H39 H 0 1 N N N N N N -13.944 -39.694 -14.484 7.843  0.124  0.557  H39 NB2 85  
NB2 H40 H40 H 0 1 N N N N N N -15.354 -39.183 -15.472 8.075  1.577  -0.444 H40 NB2 86  
NB2 H41 H41 H 0 1 N N N N N N -12.980 -43.638 -17.409 1.020  1.885  -0.098 H41 NB2 87  
NB2 H42 H42 H 0 1 N N N N N N -13.802 -44.637 -18.655 0.106  2.978  -1.165 H42 NB2 88  
NB2 H43 H43 H 0 1 N N N N N N -12.454 -45.332 -17.691 -0.680 2.268  0.265  H43 NB2 89  
NB2 H44 H44 H 0 1 N N N N N N -12.528 -41.873 -19.149 0.256  -0.166 -3.126 H44 NB2 90  
NB2 H45 H45 H 0 1 N N N N N N -11.714 -42.321 -20.686 0.711  1.555  -3.092 H45 NB2 91  
NB2 H46 H46 H 0 1 N N N N N N -13.380 -42.900 -20.351 1.570  0.387  -2.059 H46 NB2 92  
NB2 H47 H47 H 0 1 N N N N N N -11.243 -45.941 -19.795 -2.480 1.456  -1.191 H47 NB2 93  
NB2 H48 H48 H 0 1 N N N N N N -12.629 -45.280 -20.728 -1.697 2.016  -2.688 H48 NB2 94  
NB2 H49 H49 H 0 1 N N N N N N -10.962 -44.700 -21.064 -2.143 0.303  -2.504 H49 NB2 95  
NB2 H50 H50 H 0 1 N N N N N N -13.491 -41.424 -16.352 5.849  1.202  1.623  H50 NB2 96  
NB2 H51 H51 H 0 1 N N N N N N -9.658  -40.275 -16.065 3.263  -1.455 1.040  H51 NB2 97  
NB2 H52 H52 H 0 1 N N N N N N -10.351 -45.329 -17.347 -1.280 0.292  1.382  H52 NB2 98  
NB2 H53 H53 H 0 1 N N N N N N -8.548  -46.056 -16.316 -3.537 0.289  2.009  H53 NB2 99  
NB2 H54 H54 H 0 1 N N N N N N -11.834 -39.760 -15.458 5.681  -0.983 0.512  H54 NB2 100 
NB2 H55 H55 H 0 1 N N N N N N -16.816 -43.169 -15.080 7.834  4.225  2.955  H55 NB2 101 
NB2 H56 H56 H 0 1 N N N N N N -14.110 -35.504 -15.868 7.274  -2.046 -2.935 H56 NB2 102 
# 
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 
NB2 C34 C32 SING N N 1   
NB2 C35 C32 SING N N 2   
NB2 C33 C32 SING N N 3   
NB2 C32 S31 SING N N 4   
NB2 C45 C17 SING N N 5   
NB2 C44 C17 SING N N 6   
NB2 C10 C11 SING N N 7   
NB2 C10 N9  SING N N 8   
NB2 C17 C14 SING N N 9   
NB2 C17 C43 SING N N 10  
NB2 S31 O37 DOUB N N 11  
NB2 S31 O36 DOUB N N 12  
NB2 S31 C30 SING N N 13  
NB2 O19 C18 DOUB N N 14  
NB2 C11 C21 SING N N 15  
NB2 C11 C12 SING N N 16  
NB2 C14 N16 SING N N 17  
NB2 C14 C13 SING N N 18  
NB2 C30 C24 SING N N 19  
NB2 O7  C6  DOUB N N 20  
NB2 C18 N16 SING N N 21  
NB2 C18 N20 SING N N 22  
NB2 N9  C13 SING N N 23  
NB2 N9  C8  SING N N 24  
NB2 C22 C21 SING N N 25  
NB2 C21 C12 SING N N 26  
NB2 C21 C23 SING N N 27  
NB2 C13 O15 DOUB N N 28  
NB2 C12 C8  SING N N 29  
NB2 C6  C8  SING N N 30  
NB2 C6  N3  SING N N 31  
NB2 C38 C39 SING N N 32  
NB2 C38 C5  SING N N 33  
NB2 N20 C24 SING N N 34  
NB2 C39 N40 SING N N 35  
NB2 C24 C25 SING N N 36  
NB2 C24 C29 SING N N 37  
NB2 C25 C26 SING N N 38  
NB2 C1  N3  SING N N 39  
NB2 C1  C2  SING N N 40  
NB2 C1  C4  SING N N 41  
NB2 N46 C2  DOUB N N 42  
NB2 C5  C4  SING N N 43  
NB2 C5  C41 SING N N 44  
NB2 C29 C28 SING N N 45  
NB2 N40 C41 SING N N 46  
NB2 C26 C27 SING N N 47  
NB2 C41 O42 DOUB N N 48  
NB2 C28 C27 SING N N 49  
NB2 C1  H1  SING N N 50  
NB2 C10 H2  SING N N 51  
NB2 C10 H3  SING N N 52  
NB2 C11 H4  SING N N 53  
NB2 C12 H5  SING N N 54  
NB2 C14 H6  SING N N 55  
NB2 C2  H7  SING N N 56  
NB2 C22 H8  SING N N 57  
NB2 C22 H9  SING N N 58  
NB2 C22 H10 SING N N 59  
NB2 C23 H11 SING N N 60  
NB2 C23 H12 SING N N 61  
NB2 C23 H13 SING N N 62  
NB2 C25 H14 SING N N 63  
NB2 C25 H15 SING N N 64  
NB2 C26 H16 SING N N 65  
NB2 C26 H17 SING N N 66  
NB2 C27 H18 SING N N 67  
NB2 C27 H19 SING N N 68  
NB2 C28 H20 SING N N 69  
NB2 C28 H21 SING N N 70  
NB2 C29 H22 SING N N 71  
NB2 C29 H23 SING N N 72  
NB2 C30 H24 SING N N 73  
NB2 C30 H25 SING N N 74  
NB2 C33 H26 SING N N 75  
NB2 C33 H27 SING N N 76  
NB2 C33 H28 SING N N 77  
NB2 C34 H29 SING N N 78  
NB2 C34 H30 SING N N 79  
NB2 C34 H31 SING N N 80  
NB2 C35 H32 SING N N 81  
NB2 C35 H33 SING N N 82  
NB2 C35 H34 SING N N 83  
NB2 C38 H35 SING N N 84  
NB2 C38 H36 SING N N 85  
NB2 C39 H37 SING N N 86  
NB2 C39 H38 SING N N 87  
NB2 C4  H39 SING N N 88  
NB2 C4  H40 SING N N 89  
NB2 C43 H41 SING N N 90  
NB2 C43 H42 SING N N 91  
NB2 C43 H43 SING N N 92  
NB2 C44 H44 SING N N 93  
NB2 C44 H45 SING N N 94  
NB2 C44 H46 SING N N 95  
NB2 C45 H47 SING N N 96  
NB2 C45 H48 SING N N 97  
NB2 C45 H49 SING N N 98  
NB2 C5  H50 SING N N 99  
NB2 C8  H51 SING N N 100 
NB2 N16 H52 SING N N 101 
NB2 N20 H53 SING N N 102 
NB2 N3  H54 SING N N 103 
NB2 N40 H55 SING N N 104 
NB2 N46 H56 SING N N 105 
# 
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 
NB2 SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C"                                                                                                                                                                                
NB2 InChI            InChI                1.03  "InChI=1S/C33H56N6O6S/c1-30(2,3)25(37-29(43)38-33(13-10-9-11-14-33)19-46(44,45)31(4,5)6)28(42)39-18-22-23(32(22,7)8)24(39)27(41)36-21(17-34)16-20-12-15-35-26(20)40/h17,20-25,34H,9-16,18-19H2,1-8H3,(H,35,40)(H,36,41)(H2,37,38,43)/b34-17-/t20-,21-,22-,23-,24-,25+/m0/s1" 
NB2 InChIKey         InChI                1.03  RXHKWDZUWDFTBO-TWNGUQAKSA-N                                                                                                                                                                                                                                                  
NB2 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C3(C)C"                                                                                                                                                     
NB2 SMILES           CACTVS               3.385 "CC(C)(C)[CH](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](C[CH]4CCNC4=O)C=N)C3(C)C"                                                                                                                                                              
NB2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C"                                                                                                                                                 
NB2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)C(=O)NC(CC4CCNC4=O)C=N)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 
NB2 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                           
NB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-2-[[1-(~{tert}-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-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 
NB2 "Create component" 2022-01-10 RCSB 
NB2 "Initial release"  2022-03-02 RCSB 
NB2 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NB2 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
