data_A1L8E
# 
_chem_comp.id                                    A1L8E 
_chem_comp.name                                  "14-[diphenyl(pyridin-2-yl)-$l^{5}-phosphanyl]tetradecyl 2-methyl-4-oxidanyl-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H50 N O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-28 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        611.793 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8E 
_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        9M2A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1L8E CBB C1  C 0 1 Y N N N N N -30.832 -19.790 81.128 8.930   2.438  -1.098 CBB A1L8E 1  
A1L8E CBC C2  C 0 1 Y N N N N N -31.912 -20.595 80.739 9.679   3.499  -1.569 CBC A1L8E 2  
A1L8E CBD C3  C 0 1 Y N N N N N -33.111 -20.012 80.314 11.059  3.457  -1.498 CBD A1L8E 3  
A1L8E CBE C4  C 0 1 Y N N N N N -33.221 -18.619 80.278 11.689  2.352  -0.956 CBE A1L8E 4  
A1L8E CBF C5  C 0 1 Y N N N N N -32.141 -17.813 80.666 10.940  1.291  -0.484 CBF A1L8E 5  
A1L8E CBA C6  C 0 1 Y N N N N N -30.931 -18.383 81.112 9.560   1.336  -0.550 CBA A1L8E 6  
A1L8E PAZ P1  P 0 1 N N N N N N -29.447 -17.328 81.626 8.546   -0.100 0.087  PAZ A1L8E 7  
A1L8E CBG C7  C 0 1 Y N N N N N -27.813 -18.197 81.735 8.086   -1.503 -1.060 CBG A1L8E 8  
A1L8E CBH C8  C 0 1 Y N N N N N -27.635 -19.353 82.533 8.711   -2.730 -0.937 CBH A1L8E 9  
A1L8E CBI C9  C 0 1 Y N N N N N -26.426 -20.032 82.617 8.371   -3.767 -1.785 CBI A1L8E 10 
A1L8E CBJ C10 C 0 1 Y N N N N N -25.363 -19.585 81.866 7.407   -3.577 -2.757 CBJ A1L8E 11 
A1L8E CBK C11 C 0 1 Y N N N N N -25.524 -18.473 81.046 6.782   -2.350 -2.881 CBK A1L8E 12 
A1L8E CBL C12 C 0 1 Y N N N N N -26.732 -17.786 80.962 7.118   -1.315 -2.029 CBL A1L8E 13 
A1L8E CBM C13 C 0 1 Y N N N N N -29.609 -15.494 81.625 7.991   -0.133 1.873  CBM A1L8E 14 
A1L8E NBR N1  N 0 1 Y N N N N N -28.533 -14.672 81.273 6.990   0.634  2.259  NBR A1L8E 15 
A1L8E CBQ C14 C 0 1 Y N N N N N -28.673 -13.288 81.268 6.565   0.643  3.507  CBQ A1L8E 16 
A1L8E CBP C15 C 0 1 Y N N N N N -29.888 -12.681 81.592 7.160   -0.158 4.463  CBP A1L8E 17 
A1L8E CBO C16 C 0 1 Y N N N N N -30.973 -13.484 81.930 8.216   -0.978 4.095  CBO A1L8E 18 
A1L8E CBN C17 C 0 1 Y N N N N N -30.831 -14.878 81.942 8.631   -0.965 2.772  CBN A1L8E 19 
A1L8E CAY C18 C 0 1 N N N N N N -29.838 -17.438 83.478 6.975   0.800  -0.384 CAY A1L8E 20 
A1L8E CAX C19 C 0 1 N N N N N N -28.574 -16.888 84.207 5.769   -0.099 -0.103 CAX A1L8E 21 
A1L8E CAW C20 C 0 1 N N N N N N -28.810 -16.754 85.716 4.480   0.692  -0.333 CAW A1L8E 22 
A1L8E CAV C21 C 0 1 N N N N N N -29.818 -15.619 86.034 3.273   -0.206 -0.052 CAV A1L8E 23 
A1L8E CAU C22 C 0 1 N N N N N N -29.094 -14.326 86.456 1.984   0.585  -0.282 CAU A1L8E 24 
A1L8E CAT C23 C 0 1 N N N N N N -28.545 -13.642 85.200 0.778   -0.313 -0.001 CAT A1L8E 25 
A1L8E CAS C24 C 0 1 N N N N N N -28.572 -12.090 85.284 -0.512  0.477  -0.232 CAS A1L8E 26 
A1L8E CAR C25 C 0 1 N N N N N N -27.691 -11.658 86.473 -1.718  -0.421 0.049  CAR A1L8E 27 
A1L8E CAQ C26 C 0 1 N N N N N N -26.214 -12.008 86.191 -3.007  0.370  -0.181 CAQ A1L8E 28 
A1L8E CAP C27 C 0 1 N N N N N N -25.361 -10.762 85.951 -4.214  -0.528 0.100  CAP A1L8E 29 
A1L8E CAO C28 C 0 1 N N N N N N -23.910 -11.178 86.246 -5.503  0.262  -0.130 CAO A1L8E 30 
A1L8E CAN C29 C 0 1 N N N N N N -23.424 -10.482 87.504 -6.709  -0.636 0.151  CAN A1L8E 31 
A1L8E CAM C30 C 0 1 N N N N N N -24.002 -11.064 88.816 -7.998  0.155  -0.080 CAM A1L8E 32 
A1L8E CAL C31 C 0 1 N N N N N N -25.359 -10.439 89.153 -9.205  -0.743 0.201  CAL A1L8E 33 
A1L8E OAK O1  O 0 1 N N N N N N -25.714 -10.925 90.480 -10.428 0.007  -0.017 OAK A1L8E 34 
A1L8E CAI C32 C 0 1 N N N N N N -26.720 -11.877 90.546 -11.590 -0.643 0.188  CAI A1L8E 35 
A1L8E OAJ O2  O 0 1 N N N N N N -26.632 -12.994 90.044 -11.581 -1.806 0.540  OAJ A1L8E 36 
A1L8E CAH C33 C 0 1 Y N N N N N -27.876 -11.474 91.226 -12.873 0.056  -0.014 CAH A1L8E 37 
A1L8E CAG C34 C 0 1 Y N N N N N -27.748 -11.064 92.550 -12.886 1.383  -0.454 CAG A1L8E 38 
A1L8E CAF C35 C 0 1 Y N N N N N -28.856 -10.622 93.273 -14.086 2.031  -0.642 CAF A1L8E 39 
A1L8E CAD C36 C 0 1 Y N N N N N -30.116 -10.590 92.677 -15.283 1.369  -0.394 CAD A1L8E 40 
A1L8E OAE O3  O 0 1 N N N N N N -31.195 -10.159 93.379 -16.463 2.012  -0.581 OAE A1L8E 41 
A1L8E CAC C37 C 0 1 Y N N N N N -30.261 -10.999 91.356 -15.274 0.050  0.043  CAC A1L8E 42 
A1L8E CAB C38 C 0 1 Y N N N N N -29.151 -11.436 90.630 -14.079 -0.608 0.228  CAB A1L8E 43 
A1L8E CAA C39 C 0 1 N N N N N N -29.371 -11.824 89.315 -14.071 -2.041 0.696  CAA A1L8E 44 
A1L8E H1  H1  H 0 1 N N N N N N -29.910 -20.254 81.445 7.852   2.471  -1.154 H1  A1L8E 45 
A1L8E H2  H2  H 0 1 N N N N N N -31.818 -21.671 80.768 9.187   4.362  -1.993 H2  A1L8E 46 
A1L8E H3  H3  H 0 1 N N N N N N -33.943 -20.632 80.017 11.645  4.286  -1.866 H3  A1L8E 47 
A1L8E H4  H4  H 0 1 N N N N N N -34.142 -18.161 79.950 12.767  2.319  -0.901 H4  A1L8E 48 
A1L8E H5  H5  H 0 1 N N N N N N -32.238 -16.738 80.622 11.432  0.428  -0.061 H5  A1L8E 49 
A1L8E H6  H6  H 0 1 N N N N N N -28.476 -19.723 83.101 9.464   -2.878 -0.177 H6  A1L8E 50 
A1L8E H7  H7  H 0 1 N N N N N N -26.322 -20.894 83.259 8.859   -4.725 -1.689 H7  A1L8E 51 
A1L8E H8  H8  H 0 1 N N N N N N -24.411 -20.094 81.913 7.142   -4.387 -3.421 H8  A1L8E 52 
A1L8E H9  H9  H 0 1 N N N N N N -24.686 -18.132 80.456 6.029   -2.202 -3.641 H9  A1L8E 53 
A1L8E H10 H10 H 0 1 N N N N N N -26.829 -16.938 80.300 6.630   -0.356 -2.125 H10 A1L8E 54 
A1L8E H11 H11 H 0 1 N N N N N N -27.825 -12.671 81.008 5.742   1.285  3.786  H11 A1L8E 55 
A1L8E H12 H12 H 0 1 N N N N N N -29.984 -11.605 81.580 6.808   -0.145 5.484  H12 A1L8E 56 
A1L8E H13 H13 H 0 1 N N N N N N -31.922 -13.034 82.182 8.701   -1.614 4.820  H13 A1L8E 57 
A1L8E H14 H14 H 0 1 N N N N N N -31.680 -15.493 82.201 9.448   -1.594 2.449  H14 A1L8E 58 
A1L8E H15 H15 H 0 1 N N N N N N -30.719 -16.825 83.722 6.891   1.715  0.203  H15 A1L8E 59 
A1L8E H16 H16 H 0 1 N N N N N N -30.026 -18.482 83.769 7.004   1.049  -1.444 H16 A1L8E 60 
A1L8E H17 H17 H 0 1 N N N N N N -27.734 -17.578 84.036 5.793   -0.958 -0.772 H17 A1L8E 61 
A1L8E H18 H18 H 0 1 N N N N N N -28.326 -15.899 83.795 5.805   -0.442 0.931  H18 A1L8E 62 
A1L8E H19 H19 H 0 1 N N N N N N -29.208 -17.704 86.101 4.456   1.552  0.337  H19 A1L8E 63 
A1L8E H20 H20 H 0 1 N N N N N N -27.853 -16.531 86.209 4.444   1.036  -1.367 H20 A1L8E 64 
A1L8E H21 H21 H 0 1 N N N N N N -30.422 -15.415 85.137 3.297   -1.066 -0.722 H21 A1L8E 65 
A1L8E H22 H22 H 0 1 N N N N N N -30.476 -15.944 86.853 3.309   -0.550 0.982  H22 A1L8E 66 
A1L8E H23 H23 H 0 1 N N N N N N -28.266 -14.570 87.137 1.961   1.444  0.387  H23 A1L8E 67 
A1L8E H24 H24 H 0 1 N N N N N N -29.801 -13.654 86.965 1.948   0.928  -1.316 H24 A1L8E 68 
A1L8E H25 H25 H 0 1 N N N N N N -29.152 -13.956 84.338 0.801   -1.173 -0.671 H25 A1L8E 69 
A1L8E H26 H26 H 0 1 N N N N N N -27.504 -13.966 85.053 0.814   -0.657 1.032  H26 A1L8E 70 
A1L8E H27 H27 H 0 1 N N N N N N -28.177 -11.659 84.352 -0.535  1.337  0.438  H27 A1L8E 71 
A1L8E H28 H28 H 0 1 N N N N N N -29.604 -11.743 85.440 -0.547  0.821  -1.265 H28 A1L8E 72 
A1L8E H29 H29 H 0 1 N N N N N N -27.786 -10.572 86.621 -1.694  -1.281 -0.620 H29 A1L8E 73 
A1L8E H30 H30 H 0 1 N N N N N N -28.023 -12.182 87.381 -1.682  -0.765 1.083  H30 A1L8E 74 
A1L8E H31 H31 H 0 1 N N N N N N -26.166 -12.648 85.297 -3.031  1.230  0.489  H31 A1L8E 75 
A1L8E H32 H32 H 0 1 N N N N N N -25.808 -12.554 87.055 -3.043  0.714  -1.215 H32 A1L8E 76 
A1L8E H33 H33 H 0 1 N N N N N N -25.458 -10.428 84.908 -4.190  -1.388 -0.570 H33 A1L8E 77 
A1L8E H34 H34 H 0 1 N N N N N N -25.671 -9.951  86.626 -4.178  -0.872 1.134  H34 A1L8E 78 
A1L8E H35 H35 H 0 1 N N N N N N -23.864 -12.268 86.390 -5.526  1.122  0.539  H35 A1L8E 79 
A1L8E H36 H36 H 0 1 N N N N N N -23.268 -10.893 85.399 -5.539  0.606  -1.164 H36 A1L8E 80 
A1L8E H37 H37 H 0 1 N N N N N N -22.328 -10.566 87.543 -6.686  -1.495 -0.519 H37 A1L8E 81 
A1L8E H38 H38 H 0 1 N N N N N N -23.708 -9.421  87.443 -6.673  -0.979 1.184  H38 A1L8E 82 
A1L8E H39 H39 H 0 1 N N N N N N -24.127 -12.151 88.701 -8.022  1.015  0.590  H39 A1L8E 83 
A1L8E H40 H40 H 0 1 N N N N N N -23.300 -10.860 89.638 -8.034  0.499  -1.113 H40 A1L8E 84 
A1L8E H41 H41 H 0 1 N N N N N N -25.283 -9.342  89.157 -9.181  -1.603 -0.468 H41 A1L8E 85 
A1L8E H42 H42 H 0 1 N N N N N N -26.115 -10.751 88.418 -9.169  -1.087 1.235  H42 A1L8E 86 
A1L8E H43 H43 H 0 1 N N N N N N -26.778 -11.088 93.024 -11.957 1.898  -0.647 H43 A1L8E 87 
A1L8E H44 H44 H 0 1 N N N N N N -28.737 -10.303 94.298 -14.097 3.056  -0.982 H44 A1L8E 88 
A1L8E H45 H45 H 0 1 N N N N N N -30.926 -9.919  94.258 -16.824 1.920  -1.473 H45 A1L8E 89 
A1L8E H46 H46 H 0 1 N N N N N N -31.235 -10.979 90.890 -16.206 -0.461 0.234  H46 A1L8E 90 
A1L8E H47 H47 H 0 1 N N N N N N -29.605 -12.898 89.283 -13.910 -2.070 1.774  H47 A1L8E 91 
A1L8E H48 H48 H 0 1 N N N N N N -30.214 -11.252 88.900 -15.027 -2.506 0.459  H48 A1L8E 92 
A1L8E H49 H49 H 0 1 N N N N N N -28.467 -11.628 88.719 -13.269 -2.583 0.194  H49 A1L8E 93 
A1L8E H50 H50 H 0 1 N N N N N N ?       ?       ?      9.780   -0.807 0.458  H50 A1L8E 94 
# 
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 
A1L8E CBE CBD DOUB Y N 1  
A1L8E CBE CBF SING Y N 2  
A1L8E CBD CBC SING Y N 3  
A1L8E CBF CBA DOUB Y N 4  
A1L8E CBC CBB DOUB Y N 5  
A1L8E CBL CBK DOUB Y N 6  
A1L8E CBL CBG SING Y N 7  
A1L8E CBK CBJ SING Y N 8  
A1L8E CBA CBB SING Y N 9  
A1L8E CBA PAZ SING N N 10 
A1L8E CBQ NBR DOUB Y N 11 
A1L8E CBQ CBP SING Y N 12 
A1L8E NBR CBM SING Y N 13 
A1L8E CBP CBO DOUB Y N 14 
A1L8E CBM PAZ SING N N 15 
A1L8E CBM CBN DOUB Y N 16 
A1L8E PAZ CBG SING N N 17 
A1L8E PAZ CAY SING N N 18 
A1L8E CBG CBH DOUB Y N 19 
A1L8E CBJ CBI DOUB Y N 20 
A1L8E CBO CBN SING Y N 21 
A1L8E CBH CBI SING Y N 22 
A1L8E CAY CAX SING N N 23 
A1L8E CAX CAW SING N N 24 
A1L8E CAT CAS SING N N 25 
A1L8E CAT CAU SING N N 26 
A1L8E CAS CAR SING N N 27 
A1L8E CAW CAV SING N N 28 
A1L8E CAP CAQ SING N N 29 
A1L8E CAP CAO SING N N 30 
A1L8E CAV CAU SING N N 31 
A1L8E CAQ CAR SING N N 32 
A1L8E CAO CAN SING N N 33 
A1L8E CAN CAM SING N N 34 
A1L8E CAM CAL SING N N 35 
A1L8E CAL OAK SING N N 36 
A1L8E CAA CAB SING N N 37 
A1L8E OAJ CAI DOUB N N 38 
A1L8E OAK CAI SING N N 39 
A1L8E CAI CAH SING N N 40 
A1L8E CAB CAH DOUB Y N 41 
A1L8E CAB CAC SING Y N 42 
A1L8E CAH CAG SING Y N 43 
A1L8E CAC CAD DOUB Y N 44 
A1L8E CAG CAF DOUB Y N 45 
A1L8E CAD CAF SING Y N 46 
A1L8E CAD OAE SING N N 47 
A1L8E CBB H1  SING N N 48 
A1L8E CBC H2  SING N N 49 
A1L8E CBD H3  SING N N 50 
A1L8E CBE H4  SING N N 51 
A1L8E CBF H5  SING N N 52 
A1L8E CBH H6  SING N N 53 
A1L8E CBI H7  SING N N 54 
A1L8E CBJ H8  SING N N 55 
A1L8E CBK H9  SING N N 56 
A1L8E CBL H10 SING N N 57 
A1L8E CBQ H11 SING N N 58 
A1L8E CBP H12 SING N N 59 
A1L8E CBO H13 SING N N 60 
A1L8E CBN H14 SING N N 61 
A1L8E CAY H15 SING N N 62 
A1L8E CAY H16 SING N N 63 
A1L8E CAX H17 SING N N 64 
A1L8E CAX H18 SING N N 65 
A1L8E CAW H19 SING N N 66 
A1L8E CAW H20 SING N N 67 
A1L8E CAV H21 SING N N 68 
A1L8E CAV H22 SING N N 69 
A1L8E CAU H23 SING N N 70 
A1L8E CAU H24 SING N N 71 
A1L8E CAT H25 SING N N 72 
A1L8E CAT H26 SING N N 73 
A1L8E CAS H27 SING N N 74 
A1L8E CAS H28 SING N N 75 
A1L8E CAR H29 SING N N 76 
A1L8E CAR H30 SING N N 77 
A1L8E CAQ H31 SING N N 78 
A1L8E CAQ H32 SING N N 79 
A1L8E CAP H33 SING N N 80 
A1L8E CAP H34 SING N N 81 
A1L8E CAO H35 SING N N 82 
A1L8E CAO H36 SING N N 83 
A1L8E CAN H37 SING N N 84 
A1L8E CAN H38 SING N N 85 
A1L8E CAM H39 SING N N 86 
A1L8E CAM H40 SING N N 87 
A1L8E CAL H41 SING N N 88 
A1L8E CAL H42 SING N N 89 
A1L8E CAG H43 SING N N 90 
A1L8E CAF H44 SING N N 91 
A1L8E OAE H45 SING N N 92 
A1L8E CAC H46 SING N N 93 
A1L8E CAA H47 SING N N 94 
A1L8E CAA H48 SING N N 95 
A1L8E CAA H49 SING N N 96 
A1L8E PAZ H50 SING N N 97 
# 
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 
A1L8E InChI            InChI                1.06  "InChI=1S/C39H50NO3P/c1-33-32-34(41)27-28-37(33)39(42)43-30-20-10-8-6-4-2-3-5-7-9-11-21-31-44(35-22-14-12-15-23-35,36-24-16-13-17-25-36)38-26-18-19-29-40-38/h12-19,22-29,32,41,44H,2-11,20-21,30-31H2,1H3" 
A1L8E InChIKey         InChI                1.06  XOLHROXNDQJWIB-UHFFFAOYSA-N                                                                                                                                                                                 
A1L8E SMILES_CANONICAL CACTVS               3.385 "Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccn4"                                                                                                                                          
A1L8E SMILES           CACTVS               3.385 "Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccn4"                                                                                                                                          
A1L8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C(=O)OCCCCCCCCCCCCCCP(c2ccccc2)(c3ccccc3)c4ccccn4)O"                                                                                                                                             
A1L8E SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C(=O)OCCCCCCCCCCCCCCP(c2ccccc2)(c3ccccc3)c4ccccn4)O"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L8E 
_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        "14-[diphenyl(pyridin-2-yl)-$l^{5}-phosphanyl]tetradecyl 2-methyl-4-oxidanyl-benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L8E "Create component" 2025-02-28 PDBJ 
A1L8E "Initial release"  2025-09-10 RCSB 
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