data_1KR
# 
_chem_comp.id                                    1KR 
_chem_comp.name                                  "benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H43 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-12 
_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                        565.700 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1KR 
_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        4J70 
_chem_comp.pdbx_subcomponent_list                "PHQ ALA 1K7 1K6" 
_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 
1KR C16 C16 C 0 1 N N N N N N 17.848 -146.535 12.450 -5.102  -1.301 -0.783 C16 PHQ 1  
1KR O17 O17 O 0 1 N N N N N N 17.121 -147.366 12.986 -4.831  -2.220 -1.530 O17 PHQ 2  
1KR O24 O24 O 0 1 N N N N N N 18.200 -146.602 11.122 -6.355  -1.167 -0.308 O24 PHQ 3  
1KR C41 C41 C 0 1 N N N N N N 19.488 -146.048 10.741 -7.330  -2.157 -0.731 C41 PHQ 4  
1KR C18 C18 C 0 1 Y N N N N N 19.916 -146.637 9.410  -8.665  -1.847 -0.104 C18 PHQ 5  
1KR C19 C19 C 0 1 Y N N N N N 19.791 -145.860 8.253  -9.561  -1.023 -0.758 C19 PHQ 6  
1KR C20 C20 C 0 1 Y N N N N N 20.265 -146.391 7.053  -10.785 -0.739 -0.183 C20 PHQ 7  
1KR C21 C21 C 0 1 Y N N N N N 20.847 -147.678 7.026  -11.113 -1.278 1.047  C21 PHQ 8  
1KR C22 C22 C 0 1 Y N N N N N 20.979 -148.446 8.188  -10.217 -2.103 1.701  C22 PHQ 9  
1KR C23 C23 C 0 1 Y N N N N N 20.501 -147.908 9.384  -8.995  -2.392 1.123  C23 PHQ 10 
1KR N15 N15 N 0 1 N N N N N N 18.343 -145.472 13.166 -4.148  -0.419 -0.425 N   ALA 11 
1KR C13 C13 C 0 1 N N S N N N 17.576 -144.220 13.368 -2.783  -0.569 -0.937 CA  ALA 12 
1KR C11 C11 C 0 1 N N N N N N 18.100 -143.041 12.473 -1.816  0.086  0.015  C   ALA 13 
1KR O12 O12 O 0 1 N N N N N N 18.612 -143.322 11.395 -2.225  0.624  1.022  O   ALA 14 
1KR C14 C14 C 0 1 N N N N N N 17.424 -144.006 14.913 -2.678  0.098  -2.310 CB  ALA 15 
1KR N29 N29 N 0 1 N N N N N N 12.667 -141.111 12.806 4.186   -1.612 0.190  N29 1K7 16 
1KR C28 C28 C 0 1 N N S N N N 13.761 -141.901 13.315 3.007   -2.257 0.775  C28 1K7 17 
1KR C27 C27 C 0 1 N N N N N N 14.450 -142.833 12.304 2.584   -1.816 2.178  C27 1K7 18 
1KR C26 C26 C 0 1 N N S N N N 15.234 -141.647 12.927 1.753   -1.401 0.961  C26 1K7 19 
1KR C25 C25 C 0 1 N N N N N N 15.759 -140.572 11.916 1.825   0.063  0.522  C25 1K7 20 
1KR C9  C9  C 0 1 N N R N N N 17.317 -140.735 11.749 0.446   0.709  0.673  C9  1K7 21 
1KR C8  C8  C 0 1 N N N N N N 18.050 -139.380 11.803 0.545   2.202  0.353  C8  1K7 22 
1KR C7  C7  C 0 1 N N N N N N 18.283 -138.533 10.548 -0.804  2.872  0.624  C7  1K7 23 
1KR C6  C6  C 0 1 Y N N N N N 19.401 -137.448 10.636 -0.706  4.342  0.309  C6  1K7 24 
1KR C1  C1  C 0 1 Y N N N N N 19.666 -136.674 11.784 -0.997  4.798  -0.964 C1  1K7 25 
1KR C2  C2  C 0 1 Y N N N N N 20.857 -135.931 11.930 -0.908  6.146  -1.252 C2  1K7 26 
1KR C3  C3  C 0 1 Y N N N N N 21.839 -135.873 10.919 -0.528  7.040  -0.268 C3  1K7 27 
1KR C4  C4  C 0 1 Y N N N N N 21.616 -136.582 9.723  -0.237  6.585  1.004  C4  1K7 28 
1KR C5  C5  C 0 1 Y N N N N N 20.417 -137.346 9.542  -0.332  5.237  1.294  C5  1K7 29 
1KR N10 N10 N 0 1 N N N N N N 17.891 -141.708 12.735 -0.495  0.073  -0.252 N10 1K7 30 
1KR O40 O40 O 0 1 N N N N N N 13.490 -137.806 11.553 7.453   -2.227 2.104  O40 1K6 31 
1KR C39 C39 C 0 1 N N N N N N 12.338 -138.443 11.709 7.722   -2.197 0.927  C39 1K6 32 
1KR C34 C34 C 0 1 N N S N N N 11.476 -138.321 12.982 7.181   -1.090 0.059  C34 1K6 33 
1KR C35 C35 C 0 1 N N S N N N 10.396 -137.207 12.805 8.344   -0.311 -0.558 C35 1K6 34 
1KR C37 C37 C 0 1 N N N N N N 10.944 -135.829 12.298 9.203   0.289  0.557  C37 1K6 35 
1KR C38 C38 C 0 1 N N N N N N 12.192 -135.304 13.066 10.434  0.962  -0.054 C38 1K6 36 
1KR C36 C36 C 0 1 N N N N N N 9.561  -136.948 14.087 7.795   0.813  -1.439 C36 1K6 37 
1KR C32 C32 C 0 1 N N R N N N 10.815 -139.660 13.401 6.321   -1.690 -1.056 C32 1K6 38 
1KR O33 O33 O 0 1 N N N N N N 10.080 -140.284 12.338 7.085   -2.659 -1.777 O33 1K6 39 
1KR C30 C30 C 0 1 N N N N N N 11.892 -140.605 13.784 5.109   -2.353 -0.454 C30 1K6 40 
1KR O31 O31 O 0 1 N N N N N N 12.056 -140.818 14.969 4.965   -3.554 -0.548 O31 1K6 41 
1KR H37 H37 H 0 1 N N N N N N 20.236 -146.295 11.509 -7.424  -2.134 -1.816 H37 PHQ 42 
1KR H38 H38 H 0 1 N N N N N N 19.405 -144.955 10.649 -7.002  -3.148 -0.416 H38 PHQ 43 
1KR H39 H39 H 0 1 N N N N N N 19.341 -144.879 8.288  -9.304  -0.601 -1.719 H39 PHQ 44 
1KR H40 H40 H 0 1 N N N N N N 20.187 -145.816 6.142  -11.485 -0.094 -0.694 H40 PHQ 45 
1KR H41 H41 H 0 1 N N N N N N 21.198 -148.078 6.086  -12.069 -1.055 1.497  H41 PHQ 46 
1KR H42 H42 H 0 1 N N N N N N 21.436 -149.424 8.160  -10.473 -2.524 2.662  H42 PHQ 47 
1KR H43 H43 H 0 1 N N N N N N 20.583 -148.478 10.298 -8.295  -3.036 1.634  H43 PHQ 48 
1KR H36 H36 H 0 1 N N N N N N 19.256 -145.546 13.566 -4.365  0.314  0.172  H   ALA 49 
1KR H32 H32 H 0 1 N N N N N N 16.558 -144.425 13.005 -2.543  -1.628 -1.028 HA  ALA 50 
1KR H33 H33 H 0 1 N N N N N N 17.048 -144.930 15.376 -1.663  -0.013 -2.691 HB1 ALA 51 
1KR H34 H34 H 0 1 N N N N N N 18.403 -143.751 15.346 -3.378  -0.376 -2.998 HB2 ALA 52 
1KR H35 H35 H 0 1 N N N N N N 16.715 -143.186 15.102 -2.918  1.157  -2.219 HB3 ALA 53 
1KR H16 H16 H 0 1 N N N N N N 12.502 -140.956 11.832 4.301   -0.652 0.266  H22 1K7 54 
1KR H17 H17 H 0 1 N N N N N N 13.623 -142.336 14.316 2.867   -3.306 0.514  H23 1K7 55 
1KR H18 H18 H 0 1 N N N N N N 14.160 -142.804 11.243 2.165   -2.574 2.839  H24 1K7 56 
1KR H19 H19 H 0 1 N N N N N N 14.698 -143.866 12.589 3.182   -1.046 2.665  H25 1K7 57 
1KR H20 H20 H 0 1 N N N N N N 15.966 -141.939 13.695 0.787   -1.887 0.822  H26 1K7 58 
1KR H21 H21 H 0 1 N N N N N N 15.533 -139.566 12.299 2.545   0.594  1.145  H27 1K7 59 
1KR H22 H22 H 0 1 N N N N N N 15.268 -140.712 10.942 2.139   0.115  -0.520 H28 1K7 60 
1KR H23 H23 H 0 1 N N N N N N 17.483 -141.149 10.743 0.094   0.579  1.696  H29 1K7 61 
1KR H24 H24 H 0 1 N N N N N N 19.045 -139.585 12.226 1.310   2.658  0.982  H30 1K7 62 
1KR H25 H25 H 0 1 N N N N N N 17.339 -138.021 10.311 -1.568  2.415  -0.005 H31 1K7 63 
1KR H26 H26 H 0 1 N N N N N N 18.934 -136.649 12.578 -1.293  4.099  -1.732 H32 1K7 64 
1KR H27 H27 H 0 1 N N N N N N 21.022 -135.387 12.848 -1.134  6.502  -2.247 H33 1K7 65 
1KR H28 H28 H 0 1 N N N N N N 22.742 -135.297 11.059 -0.458  8.094  -0.494 H34 1K7 66 
1KR H29 H29 H 0 1 N N N N N N 22.355 -136.550 8.936  0.060   7.283  1.773  H35 1K7 67 
1KR H30 H30 H 0 1 N N N N N N 20.245 -137.854 8.605  -0.105  4.881  2.289  H36 1K7 68 
1KR H31 H31 H 0 1 N N N N N N 18.138 -141.365 13.641 -0.167  -0.358 -1.058 H37 1K7 69 
1KR H1  H1  H 0 1 N N N N N N 17.479 -138.748 12.499 0.812   2.332  -0.696 H3  1K7 70 
1KR H3  H3  H 0 1 N N N N N N 18.545 -139.217 9.728  -1.070  2.741  1.673  H4  1K7 71 
1KR H2  H2  H 0 1 N N N N N N 11.987 -139.076 10.908 8.350   -2.963 0.497  H2  1K6 72 
1KR H4  H4  H 0 1 N N N N N N 12.138 -138.008 13.803 6.573   -0.418 0.664  H4  1K6 73 
1KR H5  H5  H 0 1 N N N N N N 9.695  -137.567 12.038 8.952   -0.983 -1.163 H5  1K6 74 
1KR H6  H6  H 0 1 N N N N N N 11.215 -135.937 11.237 8.621   1.028  1.107  H6  1K6 75 
1KR H7  H7  H 0 1 N N N N N N 10.141 -135.083 12.398 9.522   -0.502 1.236  H7  1K6 76 
1KR H8  H8  H 0 1 N N N N N N 12.504 -134.338 12.643 11.046  1.390  0.740  H8  1K6 77 
1KR H9  H9  H 0 1 N N N N N N 11.941 -135.175 14.129 11.017  0.224  -0.605 H9  1K6 78 
1KR H10 H10 H 0 1 N N N N N N 13.014 -136.029 12.969 10.116  1.753  -0.733 H10 1K6 79 
1KR H11 H11 H 0 1 N N N N N N 9.163  -137.901 14.465 7.182   0.385  -2.233 H11 1K6 80 
1KR H12 H12 H 0 1 N N N N N N 10.201 -136.488 14.854 7.187   1.485  -0.834 H12 1K6 81 
1KR H13 H13 H 0 1 N N N N N N 8.727  -136.271 13.851 8.623   1.368  -1.878 H13 1K6 82 
1KR H14 H14 H 0 1 N N N N N N 10.159 -139.476 14.264 6.003   -0.899 -1.735 H14 1K6 83 
1KR H15 H15 H 0 1 N N N N N N 9.699  -141.096 12.650 7.402   -3.394 -1.234 H15 1K6 84 
# 
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 
1KR C21 C20 DOUB Y N 1  
1KR C21 C22 SING Y N 2  
1KR C20 C19 SING Y N 3  
1KR C22 C23 DOUB Y N 4  
1KR C19 C18 DOUB Y N 5  
1KR C23 C18 SING Y N 6  
1KR C18 C41 SING N N 7  
1KR C5  C4  DOUB Y N 8  
1KR C5  C6  SING Y N 9  
1KR C4  C3  SING Y N 10 
1KR C7  C6  SING N N 11 
1KR C7  C8  SING N N 12 
1KR C6  C1  DOUB Y N 13 
1KR C41 O24 SING N N 14 
1KR C3  C2  DOUB Y N 15 
1KR O24 C16 SING N N 16 
1KR O12 C11 DOUB N N 17 
1KR O40 C39 DOUB N N 18 
1KR C39 C34 SING N N 19 
1KR C9  C8  SING N N 20 
1KR C9  C25 SING N N 21 
1KR C9  N10 SING N N 22 
1KR C1  C2  SING Y N 23 
1KR C25 C26 SING N N 24 
1KR C37 C35 SING N N 25 
1KR C37 C38 SING N N 26 
1KR C27 C26 SING N N 27 
1KR C27 C28 SING N N 28 
1KR O33 C32 SING N N 29 
1KR C16 O17 DOUB N N 30 
1KR C16 N15 SING N N 31 
1KR C11 N10 SING N N 32 
1KR C11 C13 SING N N 33 
1KR C35 C34 SING N N 34 
1KR C35 C36 SING N N 35 
1KR N29 C28 SING N N 36 
1KR N29 C30 SING N N 37 
1KR C26 C28 SING N N 38 
1KR C34 C32 SING N N 39 
1KR N15 C13 SING N N 40 
1KR C13 C14 SING N N 41 
1KR C32 C30 SING N N 42 
1KR C30 O31 DOUB N N 43 
1KR C39 H2  SING N N 44 
1KR C34 H4  SING N N 45 
1KR C35 H5  SING N N 46 
1KR C37 H6  SING N N 47 
1KR C37 H7  SING N N 48 
1KR C38 H8  SING N N 49 
1KR C38 H9  SING N N 50 
1KR C38 H10 SING N N 51 
1KR C36 H11 SING N N 52 
1KR C36 H12 SING N N 53 
1KR C36 H13 SING N N 54 
1KR C32 H14 SING N N 55 
1KR O33 H15 SING N N 56 
1KR N29 H16 SING N N 57 
1KR C28 H17 SING N N 58 
1KR C27 H18 SING N N 59 
1KR C27 H19 SING N N 60 
1KR C26 H20 SING N N 61 
1KR C25 H21 SING N N 62 
1KR C25 H22 SING N N 63 
1KR C9  H23 SING N N 64 
1KR C8  H24 SING N N 65 
1KR C7  H25 SING N N 66 
1KR C1  H26 SING N N 67 
1KR C2  H27 SING N N 68 
1KR C3  H28 SING N N 69 
1KR C4  H29 SING N N 70 
1KR C5  H30 SING N N 71 
1KR N10 H31 SING N N 72 
1KR C13 H32 SING N N 73 
1KR C14 H33 SING N N 74 
1KR C14 H34 SING N N 75 
1KR C14 H35 SING N N 76 
1KR N15 H36 SING N N 77 
1KR C41 H37 SING N N 78 
1KR C41 H38 SING N N 79 
1KR C19 H39 SING N N 80 
1KR C20 H40 SING N N 81 
1KR C21 H41 SING N N 82 
1KR C22 H42 SING N N 83 
1KR C23 H43 SING N N 84 
1KR C8  H1  SING N N 85 
1KR C7  H3  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 
1KR SMILES           ACDLabs              12.01 "O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC"                                                                                                                                                                                        
1KR InChI            InChI                1.03  "InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1" 
1KR InChIKey         InChI                1.03  BJVKWRUSMPCCJX-WILFWELSSA-N                                                                                                                                                                                                                                  
1KR SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3"                                                                                                                                                          
1KR SMILES           CACTVS               3.370 "CC[CH](C)[CH](C=O)[CH](O)C(=O)N[CH]1C[CH]1C[CH](CCc2ccccc2)NC(=O)[CH](C)NC(=O)OCc3ccccc3"                                                                                                                                                                   
1KR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H](C=O)[C@H](C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O"                                                                                                                                                           
1KR SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C=O)C(C(=O)NC1CC1CC(CCc2ccccc2)NC(=O)C(C)NC(=O)OCc3ccccc3)O"                                                                                                                                                                                        
# 
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 
1KR "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate"                            
1KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoyl]amino]cyclopropyl]-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1KR "Create component" 2013-03-12 RCSB 
1KR "Initial release"  2013-04-17 RCSB 
1KR "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            1KR 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_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               C39 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG1 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
