data_JQI
# 
_chem_comp.id                                    JQI 
_chem_comp.name                                  "[(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H55 B N8 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA
N-3,4-DIOL; NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl
2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl
2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl
2,6-diamino-2,6-dideoxy-glucoside
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-06 
_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                        646.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JQI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7ZNO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
JQI N1  N1  N 0 1 N N N N N N -9.307  2.477  -7.085  -0.781  -5.985 -0.126 N1  JQI 1   
JQI C7  C1  C 0 1 N N R N N N -10.219 6.334  -15.786 -8.250  -0.960 0.579  C7  JQI 2   
JQI C8  C2  C 0 1 N N N N N N -10.234 5.900  -17.277 -9.317  -1.076 -0.511 C8  JQI 3   
JQI N2  N2  N 0 1 N N N N N N -9.718  5.237  -14.886 -6.946  -1.337 0.028  N2  JQI 4   
JQI C9  C3  C 0 1 N N N N N N -8.996  5.152  -17.766 -9.027  -0.062 -1.619 C9  JQI 5   
JQI O1  O1  O 0 1 N N N N N N -12.360 7.723  -16.167 -9.322  -1.418 2.892  O1  JQI 6   
JQI C1  C4  C 0 1 N N S N N N -8.315  4.396  -13.080 -4.518  -0.972 -0.276 C1  JQI 7   
JQI O5  O2  O 0 1 N N N N N N -2.568  3.212  -11.853 1.170   1.928  0.434  O5  JQI 8   
JQI C5  C5  C 0 1 N N N N N N -9.267  2.297  -8.570  -1.150  -4.648 -0.611 C5  JQI 9   
JQI C6  C6  C 0 1 N N N N N N -8.794  5.546  -13.967 -5.860  -0.584 0.292  C6  JQI 10  
JQI C4  C7  C 0 1 N N N N N N -8.968  3.578  -9.331  -2.450  -4.202 0.062  C4  JQI 11  
JQI C3  C8  C 0 1 N N N N N N -8.753  3.336  -10.802 -2.834  -2.810 -0.443 C3  JQI 12  
JQI O3  O3  O 0 1 N N N N N N -8.361  6.687  -13.793 -5.962  0.405  0.985  O3  JQI 13  
JQI C2  C9  C 0 1 N N N N N N -8.803  4.605  -11.646 -4.134  -2.364 0.229  C2  JQI 14  
JQI N4  N3  N 0 1 N N N N N N -4.131  2.083  -13.004 -0.249  1.189  -1.103 N4  JQI 15  
JQI N   N4  N 0 1 N N N N N N -6.866  4.289  -13.101 -3.508  -0.001 0.153  N   JQI 16  
JQI C   C10 C 0 1 N N N N N N -6.233  3.219  -13.602 -2.394  0.181  -0.583 C   JQI 17  
JQI O   O4  O 0 1 N N N N N N -6.817  2.237  -14.062 -2.227  -0.459 -1.600 O   JQI 18  
JQI B   B1  B 0 1 N N N N N N -11.642 6.885  -15.310 -8.611  -1.918 1.769  B   JQI 19  
JQI C10 C11 C 0 1 N N N N N N -7.776  6.056  -17.768 -10.014 -0.267 -2.770 C10 JQI 20  
JQI C11 C12 C 0 1 N N N N N N -9.232  4.580  -19.150 -9.177  1.356  -1.065 C11 JQI 21  
JQI C12 C13 C 0 1 N N S N N N -4.706  3.284  -13.587 -1.354  1.179  -0.142 C12 JQI 22  
JQI C13 C14 C 0 1 N N N N N N -4.155  3.532  -14.992 -1.983  2.572  -0.072 C13 JQI 23  
JQI C14 C15 C 0 1 N N N N N N -4.524  4.900  -15.570 -0.964  3.563  0.494  C14 JQI 24  
JQI C15 C16 C 0 1 N N N N N N -4.081  5.095  -17.012 -1.592  4.957  0.563  C15 JQI 25  
JQI C17 C17 C 0 1 N N N N N N -3.067  2.145  -12.199 0.980   1.583  -0.713 C17 JQI 26  
JQI C18 C18 C 0 1 N N N N N N -2.520  0.814  -11.720 2.117   1.594  -1.701 C18 JQI 27  
JQI C19 C19 C 0 1 Y N N N N N -1.221  0.419  -12.392 3.373   2.070  -1.018 C19 JQI 28  
JQI C20 C20 C 0 1 Y N N N N N -0.425  1.384  -13.006 4.216   1.160  -0.409 C20 JQI 29  
JQI C21 C21 C 0 1 Y N N N N N 0.748   1.041  -13.675 5.368   1.597  0.219  C21 JQI 30  
JQI C27 C22 C 0 1 Y N N N N N 1.120   -0.293 -13.720 5.676   2.944  0.238  C27 JQI 31  
JQI C28 C23 C 0 1 Y N N N N N 0.349   -1.264 -13.105 4.832   3.855  -0.371 C28 JQI 32  
JQI C29 C24 C 0 1 Y N N N N N -0.815  -0.905 -12.442 3.684   3.417  -1.004 C29 JQI 33  
JQI O2  O5  O 0 1 N N N N N N -11.673 7.376  -14.011 -8.228  -3.284 1.723  O2  JQI 34  
JQI H1  H1  H 0 1 N N N N N N -9.507  1.600  -6.648  -1.529  -6.644 -0.280 H1  JQI 35  
JQI H2  H2  H 0 1 N N N N N N -8.421  2.814  -6.766  0.075   -6.302 -0.556 H2  JQI 36  
JQI H4  H4  H 0 1 N N N N N N -9.516  7.176  -15.704 -8.209  0.068  0.939  H4  JQI 37  
JQI H5  H5  H 0 1 N N N N N N -10.345 6.806  -17.891 -9.303  -2.083 -0.928 H5  JQI 38  
JQI H6  H6  H 0 1 N N N N N N -11.105 5.246  -17.429 -10.299 -0.874 -0.082 H6  JQI 39  
JQI H7  H7  H 0 1 N N N N N N -10.065 4.303  -14.972 -6.864  -2.129 -0.527 H7  JQI 40  
JQI H8  H8  H 0 1 N N N N N N -8.805  4.317  -17.076 -8.009  -0.203 -1.984 H8  JQI 41  
JQI H9  H9  H 0 1 N N N N N N -13.180 7.970  -15.755 -9.606  -0.498 2.800  H9  JQI 42  
JQI H10 H10 H 0 1 N N N N N N -8.753  3.462  -13.461 -4.573  -0.983 -1.364 H10 JQI 43  
JQI H11 H11 H 0 1 N N N N N N -10.245 1.916  -8.900  -0.356  -3.942 -0.369 H11 JQI 44  
JQI H12 H12 H 0 1 N N N N N N -8.487  1.560  -8.810  -1.292  -4.679 -1.691 H12 JQI 45  
JQI H13 H13 H 0 1 N N N N N N -8.059  4.034  -8.912  -3.245  -4.908 -0.180 H13 JQI 46  
JQI H14 H14 H 0 1 N N N N N N -9.815  4.268  -9.207  -2.309  -4.171 1.142  H14 JQI 47  
JQI H15 H15 H 0 1 N N N N N N -9.536  2.650  -11.159 -2.040  -2.104 -0.201 H15 JQI 48  
JQI H16 H16 H 0 1 N N N N N N -7.767  2.868  -10.936 -2.976  -2.841 -1.523 H16 JQI 49  
JQI H17 H17 H 0 1 N N N N N N -8.169  5.367  -11.169 -3.993  -2.333 1.309  H17 JQI 50  
JQI H18 H18 H 0 1 N N N N N N -9.843  4.962  -11.679 -4.929  -3.070 -0.013 H18 JQI 51  
JQI H19 H19 H 0 1 N N N N N N -4.540  1.194  -13.209 -0.401  0.914  -2.020 H19 JQI 52  
JQI H20 H20 H 0 1 N N N N N N -6.322  5.041  -12.728 -3.641  0.510  0.966  H20 JQI 53  
JQI H21 H21 H 0 1 N N N N N N -7.619  6.462  -16.758 -11.031 -0.126 -2.406 H21 JQI 54  
JQI H22 H22 H 0 1 N N N N N N -6.891  5.477  -18.072 -9.807  0.455  -3.560 H22 JQI 55  
JQI H23 H23 H 0 1 N N N N N N -7.934  6.883  -18.476 -9.906  -1.278 -3.165 H23 JQI 56  
JQI H24 H24 H 0 1 N N N N N N -10.118 3.928  -19.132 -8.920  2.078  -1.840 H24 JQI 57  
JQI H25 H25 H 0 1 N N N N N N -9.396  5.401  -19.863 -10.208 1.515  -0.748 H25 JQI 58  
JQI H26 H26 H 0 1 N N N N N N -8.353  3.995  -19.460 -8.511  1.486  -0.212 H26 JQI 59  
JQI H27 H27 H 0 1 N N N N N N -4.419  4.144  -12.964 -0.978  0.901  0.842  H27 JQI 60  
JQI H28 H28 H 0 1 N N N N N N -4.551  2.755  -15.662 -2.280  2.887  -1.073 H28 JQI 61  
JQI H29 H29 H 0 1 N N N N N N -3.058  3.457  -14.952 -2.860  2.543  0.575  H29 JQI 62  
JQI H30 H30 H 0 1 N N N N N N -4.049  5.677  -14.953 -0.667  3.248  1.494  H30 JQI 63  
JQI H31 H31 H 0 1 N N N N N N -5.617  5.013  -15.524 -0.087  3.592  -0.153 H31 JQI 64  
JQI H32 H32 H 0 1 N N N N N N -4.579  4.349  -17.649 -2.469  4.928  1.210  H32 JQI 65  
JQI C16 C25 C 0 1 N N N N N N -3.021  4.977  -17.092 -0.574  5.948  1.129  C16 JQI 66  
JQI H34 H34 H 0 1 N N N N N N -4.360  6.106  -17.344 -1.889  5.272  -0.437 H34 JQI 67  
JQI H35 H35 H 0 1 N N N N N N -3.269  0.035  -11.925 2.273   0.586  -2.087 H35 JQI 68  
JQI H36 H36 H 0 1 N N N N N N -2.346  0.879  -10.636 1.875   2.265  -2.526 H36 JQI 69  
JQI H37 H37 H 0 1 N N N N N N -0.724  2.421  -12.962 3.975   0.107  -0.423 H37 JQI 70  
JQI C22 C26 C 0 1 N N N N N N 1.355   1.799  -14.149 6.287   0.604  0.883  C22 JQI 71  
JQI H39 H39 H 0 1 N N N N N N 2.022   -0.578 -14.241 6.575   3.286  0.729  H39 JQI 72  
JQI H40 H40 H 0 1 N N N N N N 0.653   -2.300 -13.141 5.073   4.907  -0.357 H40 JQI 73  
JQI H41 H41 H 0 1 N N N N N N -1.411  -1.665 -11.960 3.025   4.128  -1.480 H41 JQI 74  
JQI H42 H42 H 0 1 N N N N N N -11.181 6.796  -13.441 -7.749  -3.531 0.920  H42 JQI 75  
JQI N3  N5  N 0 1 N N N N N N ?       ?      ?       -1.177  7.286  1.196  N3  JQI 76  
JQI H3  H3  H 0 1 N N N N N N -2.739  4.196  -17.813 -0.277  5.633  2.130  H3  JQI 77  
JQI H33 H33 H 0 1 N N N N N N -2.512  5.917  -17.352 0.303   5.977  0.483  H33 JQI 78  
JQI H43 H43 H 0 1 N N N N N N ?       ?      ?       -0.523  7.959  1.567  H43 JQI 79  
JQI H44 H44 H 0 1 N N N N N N ?       ?      ?       -1.519  7.574  0.292  H44 JQI 80  
JQI C23 C27 C 0 1 N N N N N N ?       ?      ?       7.328   0.118  -0.127 C23 JQI 81  
JQI C24 C28 C 0 1 N N N N N N ?       ?      ?       8.247   -0.874 0.538  C24 JQI 82  
JQI O4  O6  O 0 1 N N N N N N ?       ?      ?       8.086   -1.163 1.699  O4  JQI 83  
JQI C25 C29 C 0 1 N N N N N N ?       ?      ?       9.368   -1.506 -0.248 C25 JQI 84  
JQI H38 H38 H 0 1 N N N N N N 2.290   1.532  -14.664 6.791   1.082  1.724  H38 JQI 85  
JQI H45 H45 H 0 1 N N N N N N 0.890   2.658  -14.655 5.706   -0.244 1.243  H45 JQI 86  
JQI H46 H46 H 0 1 N N N N N N ?       ?      ?       6.824   -0.359 -0.967 H46 JQI 87  
JQI H47 H47 H 0 1 N N N N N N ?       ?      ?       7.909   0.967  -0.487 H47 JQI 88  
JQI H48 H48 H 0 1 N N N N N N ?       ?      ?       9.881   -0.740 -0.829 H48 JQI 89  
JQI N5  N6  N 0 1 N N N N N N ?       ?      ?       10.316  -2.136 0.675  N5  JQI 90  
JQI C30 C30 C 0 1 N N N N N N ?       ?      ?       8.794   -2.565 -1.192 C30 JQI 91  
JQI C31 C31 C 0 1 N N N N N N ?       ?      ?       11.625  -2.318 0.297  C31 JQI 92  
JQI N6  N7  N 0 1 N N N N N N ?       ?      ?       12.468  -2.878 1.117  N6  JQI 93  
JQI N7  N8  N 0 1 N N N N N N ?       ?      ?       12.044  -1.909 -0.947 N7  JQI 94  
JQI H49 H49 H 0 1 N N N N N N ?       ?      ?       10.019  -2.425 1.552  H49 JQI 95  
JQI H50 H50 H 0 1 N N N N N N ?       ?      ?       8.089   -2.096 -1.878 H50 JQI 96  
JQI H51 H51 H 0 1 N N N N N N ?       ?      ?       9.605   -3.022 -1.760 H51 JQI 97  
JQI H52 H52 H 0 1 N N N N N N ?       ?      ?       8.281   -3.331 -0.610 H52 JQI 98  
JQI H53 H53 H 0 1 N N N N N N ?       ?      ?       13.392  -3.007 0.851  H53 JQI 99  
JQI H54 H54 H 0 1 N N N N N N ?       ?      ?       11.417  -1.492 -1.558 H54 JQI 100 
JQI H55 H55 H 0 1 N N N N N N ?       ?      ?       12.968  -2.037 -1.214 H55 JQI 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 
JQI C11 C9  SING N N 1   
JQI C10 C9  SING N N 2   
JQI C9  C8  SING N N 3   
JQI C8  C7  SING N N 4   
JQI C15 C14 SING N N 5   
JQI O1  B   SING N N 6   
JQI C7  B   SING N N 7   
JQI C7  N2  SING N N 8   
JQI C14 C13 SING N N 9   
JQI B   O2  SING N N 10  
JQI C13 C12 SING N N 11  
JQI N2  C6  SING N N 12  
JQI O   C   DOUB N N 13  
JQI C6  O3  DOUB N N 14  
JQI C6  C1  SING N N 15  
JQI C27 C21 DOUB Y N 16  
JQI C27 C28 SING Y N 17  
JQI C21 C20 SING Y N 18  
JQI C   C12 SING N N 19  
JQI C   N   SING N N 20  
JQI C12 N4  SING N N 21  
JQI C28 C29 DOUB Y N 22  
JQI N   C1  SING N N 23  
JQI C1  C2  SING N N 24  
JQI C20 C19 DOUB Y N 25  
JQI N4  C17 SING N N 26  
JQI C29 C19 SING Y N 27  
JQI C19 C18 SING N N 28  
JQI C17 O5  DOUB N N 29  
JQI C17 C18 SING N N 30  
JQI C2  C3  SING N N 31  
JQI C3  C4  SING N N 32  
JQI C4  C5  SING N N 33  
JQI C5  N1  SING N N 34  
JQI N1  H1  SING N N 35  
JQI N1  H2  SING N N 36  
JQI C7  H4  SING N N 37  
JQI C8  H5  SING N N 38  
JQI C8  H6  SING N N 39  
JQI N2  H7  SING N N 40  
JQI C9  H8  SING N N 41  
JQI O1  H9  SING N N 42  
JQI C1  H10 SING N N 43  
JQI C5  H11 SING N N 44  
JQI C5  H12 SING N N 45  
JQI C4  H13 SING N N 46  
JQI C4  H14 SING N N 47  
JQI C3  H15 SING N N 48  
JQI C3  H16 SING N N 49  
JQI C2  H17 SING N N 50  
JQI C2  H18 SING N N 51  
JQI N4  H19 SING N N 52  
JQI N   H20 SING N N 53  
JQI C10 H21 SING N N 54  
JQI C10 H22 SING N N 55  
JQI C10 H23 SING N N 56  
JQI C11 H24 SING N N 57  
JQI C11 H25 SING N N 58  
JQI C11 H26 SING N N 59  
JQI C12 H27 SING N N 60  
JQI C13 H28 SING N N 61  
JQI C13 H29 SING N N 62  
JQI C14 H30 SING N N 63  
JQI C14 H31 SING N N 64  
JQI C15 H32 SING N N 65  
JQI C15 C16 SING N N 66  
JQI C15 H34 SING N N 67  
JQI C18 H35 SING N N 68  
JQI C18 H36 SING N N 69  
JQI C20 H37 SING N N 70  
JQI C21 C22 SING N N 71  
JQI C27 H39 SING N N 72  
JQI C28 H40 SING N N 73  
JQI C29 H41 SING N N 74  
JQI O2  H42 SING N N 75  
JQI C16 N3  SING N N 76  
JQI C16 H3  SING N N 77  
JQI C16 H33 SING N N 78  
JQI N3  H43 SING N N 79  
JQI N3  H44 SING N N 80  
JQI C22 C23 SING N N 81  
JQI C23 C24 SING N N 82  
JQI C24 O4  DOUB N N 83  
JQI C24 C25 SING N N 84  
JQI C22 H38 SING N N 85  
JQI C22 H45 SING N N 86  
JQI C23 H46 SING N N 87  
JQI C23 H47 SING N N 88  
JQI C25 H48 SING N N 89  
JQI C25 N5  SING N N 90  
JQI C25 C30 SING N N 91  
JQI N5  C31 SING N N 92  
JQI C31 N6  DOUB N N 93  
JQI C31 N7  SING N N 94  
JQI N5  H49 SING N N 95  
JQI C30 H50 SING N N 96  
JQI C30 H51 SING N N 97  
JQI C30 H52 SING N N 98  
JQI N6  H53 SING N N 99  
JQI N7  H54 SING N N 100 
JQI N7  H55 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 
JQI InChI            InChI                1.06  "InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1" 
JQI InChIKey         InChI                1.06  CMFRRGVPVDGVRV-QUCWNPHKSA-N                                                                                                                                                                                                                                                           
JQI SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O"                                                                                                                                                                                           
JQI SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O"                                                                                                                                                                                              
JQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B([C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O"                                                                                                                                                                                         
JQI SMILES           "OpenEye OEToolkits" 2.0.7 "B(C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc1cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O"                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           JQI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JQI "Create component"  2022-05-07 PDBE 
JQI "Initial release"   2022-06-22 RCSB 
JQI "Modify descriptor" 2022-08-22 RCSB 
JQI "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JQI 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               B 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
