data_DJ5
# 
_chem_comp.id                                    DJ5 
_chem_comp.name                                  "N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H52 N3 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-30 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        577.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DJ5 
_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        7SZ9 
_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 
DJ5 O23 O1  O 0 1 N N N 7.171  5.664  4.968  -11.710 -1.972 2.299  O23 DJ5 1  
DJ5 P24 P1  P 0 1 N N N 7.103  6.109  6.410  -10.510 -2.417 1.323  P24 DJ5 2  
DJ5 O25 O2  O 0 1 N N N 7.766  5.098  7.316  -10.834 -3.866 0.700  O25 DJ5 3  
DJ5 O27 O3  O 0 1 N N N 7.759  7.614  6.597  -10.359 -1.343 0.133  O27 DJ5 4  
DJ5 C28 C1  C 0 1 N N N 7.361  8.410  7.679  -9.968  0.014  0.354  C28 DJ5 5  
DJ5 C29 C2  C 0 1 N N N 8.593  8.725  8.528  -9.924  0.756  -0.983 C29 DJ5 6  
DJ5 C30 C3  C 0 1 N N N 8.150  9.324  9.860  -8.912  0.078  -1.909 C30 DJ5 7  
DJ5 C31 C4  C 0 1 N N N 9.330  7.411  8.788  -11.310 0.723  -1.630 C31 DJ5 8  
DJ5 C32 C5  C 0 1 N N R 9.479  9.723  7.769  -9.506  2.208  -0.746 C32 DJ5 9  
DJ5 O33 O4  O 0 1 N N N 8.686  10.804 7.358  -10.501 2.869  0.039  O33 DJ5 10 
DJ5 C34 C6  C 0 1 N N N 10.644 10.264 8.608  -8.188  2.239  -0.016 C34 DJ5 11 
DJ5 O35 O5  O 0 1 N N N 11.367 9.546  9.214  -8.145  2.593  1.144  O35 DJ5 12 
DJ5 N36 N1  N 0 1 N N N 10.900 11.690 8.661  -7.057  1.874  -0.651 N36 DJ5 13 
DJ5 C37 C7  C 0 1 N N N 12.014 12.170 9.459  -5.793  1.799  0.087  C37 DJ5 14 
DJ5 C38 C8  C 0 1 N N N 13.126 12.707 8.563  -4.674  1.364  -0.861 C38 DJ5 15 
DJ5 C39 C9  C 0 1 N N N 13.274 14.216 8.724  -3.374  1.287  -0.102 C39 DJ5 16 
DJ5 O40 O6  O 0 1 N N N 12.489 14.939 8.207  -3.346  1.554  1.081  O40 DJ5 17 
DJ5 N41 N2  N 0 1 N N N 14.366 14.760 9.511  -2.243  0.922  -0.737 N41 DJ5 18 
DJ5 C42 C10 C 0 1 N N N 14.505 16.195 9.669  -0.980  0.848  0.001  C42 DJ5 19 
DJ5 C43 C11 C 0 1 N N N 13.434 16.719 10.623 0.140   0.412  -0.947 C43 DJ5 20 
DJ5 C1  C12 C 0 1 N N N 9.692  14.350 24.005 15.176  0.802  0.937  C1  DJ5 21 
DJ5 C10 C13 C 0 1 N N N 12.612 16.351 20.619 12.252  -2.072 -1.551 C10 DJ5 22 
DJ5 C11 C14 C 0 1 N N N 12.038 15.386 21.308 13.348  -1.359 -1.642 C11 DJ5 23 
DJ5 C12 C15 C 0 1 N N N 10.814 15.689 22.170 13.578  -0.208 -0.697 C12 DJ5 24 
DJ5 C13 C16 C 0 1 N N N 10.029 14.426 22.519 14.942  -0.367 -0.023 C13 DJ5 25 
DJ5 C14 C17 C 0 1 N N N 9.392  12.921 24.449 16.540  0.643  1.611  C14 DJ5 26 
DJ5 C15 C18 C 0 1 N N N 8.696  12.878 25.806 16.774  1.812  2.570  C15 DJ5 27 
DJ5 C16 C19 C 0 1 N N N 8.735  11.490 26.440 18.138  1.653  3.245  C16 DJ5 28 
DJ5 C2  C20 C 0 1 N N N 13.093 17.312 13.029 2.534   -0.028 -0.845 C2  DJ5 29 
DJ5 C3  C21 C 0 1 N N N 13.599 17.357 14.466 3.833   -0.104 -0.086 C3  DJ5 30 
DJ5 C4  C22 C 0 1 N N N 13.363 16.045 15.210 4.953   -0.539 -1.033 C4  DJ5 31 
DJ5 C5  C23 C 0 1 N N N 12.162 16.148 16.147 6.272   -0.617 -0.263 C5  DJ5 32 
DJ5 C6  C24 C 0 1 N N N 12.287 17.346 17.084 7.392   -1.052 -1.211 C6  DJ5 33 
DJ5 C7  C25 C 0 1 N N N 11.372 17.243 18.300 8.711   -1.130 -0.440 C7  DJ5 34 
DJ5 C8  C26 C 0 1 N N N 11.678 18.334 19.322 9.830   -1.565 -1.388 C8  DJ5 35 
DJ5 C9  C27 C 0 1 N N N 12.046 17.767 20.691 11.150  -1.643 -0.617 C9  DJ5 36 
DJ5 N1  N3  N 0 1 N N N 13.928 16.752 11.985 1.403   0.338  -0.209 N1  DJ5 37 
DJ5 O14 O7  O 0 1 N N N 12.020 17.738 12.767 2.506   -0.295 -2.027 O14 DJ5 38 
DJ5 H1  H1  H 0 1 N N N 6.291  5.584  4.619  -12.570 -1.908 1.861  H1  DJ5 39 
DJ5 H2  H2  H 0 1 N N N 7.135  4.780  7.951  -10.938 -4.564 1.361  H2  DJ5 40 
DJ5 H3  H3  H 0 1 N N N 6.917  9.345  7.308  -10.689 0.496  1.014  H3  DJ5 41 
DJ5 H4  H4  H 0 1 N N N 6.621  7.868  8.286  -8.981  0.037  0.816  H4  DJ5 42 
DJ5 H5  H5  H 0 1 N N N 9.035  9.552  10.473 -9.254  -0.929 -2.145 H5  DJ5 43 
DJ5 H6  H6  H 0 1 N N N 7.584  10.249 9.676  -8.818  0.656  -2.829 H6  DJ5 44 
DJ5 H7  H7  H 0 1 N N N 7.511  8.603  10.392 -7.943  0.026  -1.412 H7  DJ5 45 
DJ5 H8  H8  H 0 1 N N N 10.224 7.606  9.399  -12.046 1.123  -0.933 H8  DJ5 46 
DJ5 H9  H9  H 0 1 N N N 8.665  6.717  9.323  -11.301 1.329  -2.537 H9  DJ5 47 
DJ5 H10 H10 H 0 1 N N N 9.631  6.964  7.829  -11.568 -0.305 -1.883 H10 DJ5 48 
DJ5 H11 H11 H 0 1 N N N 9.898  9.210  6.891  -9.402  2.718  -1.704 H11 DJ5 49 
DJ5 H12 H12 H 0 1 N N N 9.223  11.430 6.886  -10.646 2.468  0.908  H12 DJ5 50 
DJ5 H13 H13 H 0 1 N N N 10.320 12.331 8.158  -7.079  1.660  -1.597 H13 DJ5 51 
DJ5 H14 H14 H 0 1 N N N 12.407 11.341 10.066 -5.557  2.779  0.503  H14 DJ5 52 
DJ5 H15 H15 H 0 1 N N N 11.663 12.975 10.122 -5.887  1.074  0.895  H15 DJ5 53 
DJ5 H16 H16 H 0 1 N N N 12.885 12.479 7.514  -4.910  0.385  -1.277 H16 DJ5 54 
DJ5 H17 H17 H 0 1 N N N 14.074 12.221 8.836  -4.580  2.089  -1.669 H17 DJ5 55 
DJ5 H18 H18 H 0 1 N N N 15.024 14.144 9.945  -2.266  0.709  -1.683 H18 DJ5 56 
DJ5 H19 H19 H 0 1 N N N 15.501 16.422 10.078 -0.744  1.827  0.417  H19 DJ5 57 
DJ5 H20 H20 H 0 1 N N N 14.391 16.683 8.690  -1.074  0.123  0.809  H20 DJ5 58 
DJ5 H21 H21 H 0 1 N N N 13.147 17.736 10.319 -0.097  -0.567 -1.363 H21 DJ5 59 
DJ5 H22 H22 H 0 1 N N N 12.555 16.060 10.574 0.233   1.137  -1.756 H22 DJ5 60 
DJ5 H23 H23 H 0 1 N N N 10.547 14.730 24.583 15.153  1.739  0.380  H23 DJ5 61 
DJ5 H24 H24 H 0 1 N N N 8.809  14.976 24.202 14.394  0.811  1.696  H24 DJ5 62 
DJ5 H25 H25 H 0 1 N N N 13.477 16.142 20.007 12.140  -2.967 -2.145 H25 DJ5 63 
DJ5 H26 H26 H 0 1 N N N 12.432 14.382 21.263 14.086  -1.597 -2.394 H26 DJ5 64 
DJ5 H27 H27 H 0 1 N N N 11.147 16.168 23.102 13.555  0.729  -1.253 H27 DJ5 65 
DJ5 H28 H28 H 0 1 N N N 10.154 16.376 21.620 12.796  -0.199 0.062  H28 DJ5 66 
DJ5 H29 H29 H 0 1 N N N 9.092  14.420 21.942 15.724  -0.376 -0.782 H29 DJ5 67 
DJ5 H30 H30 H 0 1 N N N 10.632 13.547 22.247 14.966  -1.304 0.534  H30 DJ5 68 
DJ5 H31 H31 H 0 1 N N N 8.741  12.446 23.701 16.564  -0.294 2.168  H31 DJ5 69 
DJ5 H32 H32 H 0 1 N N N 10.338 12.364 24.518 17.322  0.634  0.852  H32 DJ5 70 
DJ5 H33 H33 H 0 1 N N N 9.196  13.588 26.481 16.751  2.749  2.014  H33 DJ5 71 
DJ5 H34 H34 H 0 1 N N N 7.645  13.176 25.673 15.992  1.821  3.330  H34 DJ5 72 
DJ5 H35 H35 H 0 1 N N N 8.221  11.516 27.412 18.162  0.716  3.801  H35 DJ5 73 
DJ5 H36 H36 H 0 1 N N N 8.231  10.770 25.778 18.920  1.644  2.485  H36 DJ5 74 
DJ5 H37 H37 H 0 1 N N N 9.781  11.183 26.586 18.305  2.486  3.928  H37 DJ5 75 
DJ5 H38 H38 H 0 1 N N N 14.679 17.566 14.453 4.070   0.875  0.330  H38 DJ5 76 
DJ5 H39 H39 H 0 1 N N N 13.075 18.164 14.999 3.740   -0.829 0.723  H39 DJ5 77 
DJ5 H40 H40 H 0 1 N N N 13.179 15.246 14.477 4.717   -1.519 -1.449 H40 DJ5 78 
DJ5 H41 H41 H 0 1 N N N 14.259 15.802 15.801 5.047   0.186  -1.842 H41 DJ5 79 
DJ5 H42 H42 H 0 1 N N N 11.248 16.258 15.546 6.509   0.362  0.153  H42 DJ5 80 
DJ5 H43 H43 H 0 1 N N N 12.097 15.229 16.748 6.179   -1.342 0.546  H43 DJ5 81 
DJ5 H44 H44 H 0 1 N N N 13.328 17.413 17.432 7.155   -2.032 -1.627 H44 DJ5 82 
DJ5 H45 H45 H 0 1 N N N 12.028 18.258 16.525 7.485   -0.327 -2.019 H45 DJ5 83 
DJ5 H46 H46 H 0 1 N N N 10.327 17.344 17.971 8.947   -0.151 -0.024 H46 DJ5 84 
DJ5 H47 H47 H 0 1 N N N 11.514 16.260 18.773 8.617   -1.855 0.369  H47 DJ5 85 
DJ5 H48 H48 H 0 1 N N N 12.520 18.937 18.952 9.594   -2.545 -1.804 H48 DJ5 86 
DJ5 H49 H49 H 0 1 N N N 10.790 18.973 19.432 9.924   -0.840 -2.196 H49 DJ5 87 
DJ5 H50 H50 H 0 1 N N N 12.800 18.423 21.151 11.056  -2.368 0.191  H50 DJ5 88 
DJ5 H51 H51 H 0 1 N N N 11.142 17.752 21.318 11.386  -0.664 -0.201 H51 DJ5 89 
DJ5 H52 H52 H 0 1 N N N 14.835 16.392 12.202 1.425   0.551  0.737  H52 DJ5 90 
DJ5 O1  O8  O 0 1 N N N 5.565  6.289  6.841  -9.247  -2.482 2.092  O1  DJ5 91 
# 
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 
DJ5 O23 P24 SING N N 1  
DJ5 P24 O27 SING N N 2  
DJ5 P24 O25 SING N N 3  
DJ5 O27 C28 SING N N 4  
DJ5 O33 C32 SING N N 5  
DJ5 C28 C29 SING N N 6  
DJ5 C32 C29 SING N N 7  
DJ5 C32 C34 SING N N 8  
DJ5 O40 C39 DOUB N N 9  
DJ5 C29 C31 SING N N 10 
DJ5 C29 C30 SING N N 11 
DJ5 C38 C39 SING N N 12 
DJ5 C38 C37 SING N N 13 
DJ5 C34 N36 SING N N 14 
DJ5 C34 O35 DOUB N N 15 
DJ5 N36 C37 SING N N 16 
DJ5 C39 N41 SING N N 17 
DJ5 N41 C42 SING N N 18 
DJ5 C42 C43 SING N N 19 
DJ5 C43 N1  SING N N 20 
DJ5 N1  C2  SING N N 21 
DJ5 O14 C2  DOUB N N 22 
DJ5 C2  C3  SING N N 23 
DJ5 C3  C4  SING N N 24 
DJ5 C4  C5  SING N N 25 
DJ5 C5  C6  SING N N 26 
DJ5 C6  C7  SING N N 27 
DJ5 C7  C8  SING N N 28 
DJ5 C8  C9  SING N N 29 
DJ5 C10 C9  SING N N 30 
DJ5 C10 C11 DOUB N Z 31 
DJ5 C11 C12 SING N N 32 
DJ5 C12 C13 SING N N 33 
DJ5 C13 C1  SING N N 34 
DJ5 C1  C14 SING N N 35 
DJ5 C14 C15 SING N N 36 
DJ5 C15 C16 SING N N 37 
DJ5 O23 H1  SING N N 38 
DJ5 O25 H2  SING N N 39 
DJ5 C28 H3  SING N N 40 
DJ5 C28 H4  SING N N 41 
DJ5 C30 H5  SING N N 42 
DJ5 C30 H6  SING N N 43 
DJ5 C30 H7  SING N N 44 
DJ5 C31 H8  SING N N 45 
DJ5 C31 H9  SING N N 46 
DJ5 C31 H10 SING N N 47 
DJ5 C32 H11 SING N N 48 
DJ5 O33 H12 SING N N 49 
DJ5 N36 H13 SING N N 50 
DJ5 C37 H14 SING N N 51 
DJ5 C37 H15 SING N N 52 
DJ5 C38 H16 SING N N 53 
DJ5 C38 H17 SING N N 54 
DJ5 N41 H18 SING N N 55 
DJ5 C42 H19 SING N N 56 
DJ5 C42 H20 SING N N 57 
DJ5 C43 H21 SING N N 58 
DJ5 C43 H22 SING N N 59 
DJ5 C1  H23 SING N N 60 
DJ5 C1  H24 SING N N 61 
DJ5 C10 H25 SING N N 62 
DJ5 C11 H26 SING N N 63 
DJ5 C12 H27 SING N N 64 
DJ5 C12 H28 SING N N 65 
DJ5 C13 H29 SING N N 66 
DJ5 C13 H30 SING N N 67 
DJ5 C14 H31 SING N N 68 
DJ5 C14 H32 SING N N 69 
DJ5 C15 H33 SING N N 70 
DJ5 C15 H34 SING N N 71 
DJ5 C16 H35 SING N N 72 
DJ5 C16 H36 SING N N 73 
DJ5 C16 H37 SING N N 74 
DJ5 C3  H38 SING N N 75 
DJ5 C3  H39 SING N N 76 
DJ5 C4  H40 SING N N 77 
DJ5 C4  H41 SING N N 78 
DJ5 C5  H42 SING N N 79 
DJ5 C5  H43 SING N N 80 
DJ5 C6  H44 SING N N 81 
DJ5 C6  H45 SING N N 82 
DJ5 C7  H46 SING N N 83 
DJ5 C7  H47 SING N N 84 
DJ5 C8  H48 SING N N 85 
DJ5 C8  H49 SING N N 86 
DJ5 C9  H50 SING N N 87 
DJ5 C9  H51 SING N N 88 
DJ5 N1  H52 SING N N 89 
DJ5 P24 O1  DOUB N N 90 
# 
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 
DJ5 SMILES           ACDLabs              12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC/C=C\CCCCCC"                                                                                                                                                              
DJ5 InChI            InChI                1.03  "InChI=1S/C27H52N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h9-10,25,33H,4-8,11-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/b10-9-/t25-/m0/s1" 
DJ5 InChIKey         InChI                1.03  GXMQTIIOLQTNTK-JRUKXMRZSA-N                                                                                                                                                                                                   
DJ5 SMILES_CANONICAL CACTVS               3.385 "CCCCCC\C=C/CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                                                        
DJ5 SMILES           CACTVS               3.385 "CCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                                                           
DJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O"                                                                                                                                                         
DJ5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)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 
DJ5 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide"                                          
DJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-4-[[3-[2-[[(~{Z})-hexadec-9-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DJ5 "Create component" 2021-11-30 RCSB 
DJ5 "Initial release"  2022-11-23 RCSB 
# 
