data_UJY
# 
_chem_comp.id                                    UJY 
_chem_comp.name                                  "[2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H37 N2 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-05-18 
_chem_comp.pdbx_modified_date                    2023-08-11 
_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                        700.760 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UJY 
_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        6X0Z 
_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 
UJY C01 C1  C 0 1 Y N N -15.237 30.165 -11.818 -5.895  2.280  -0.132 C01 UJY 1  
UJY C02 C2  C 0 1 Y N N -13.923 30.150 -12.281 -6.159  2.383  1.244  C02 UJY 2  
UJY C03 C3  C 0 1 Y N N -13.261 28.974 -12.625 -7.248  1.718  1.794  C03 UJY 3  
UJY C04 C4  C 0 1 Y N N -13.974 27.782 -12.529 -8.071  0.958  0.997  C04 UJY 4  
UJY C05 C5  C 0 1 Y N N -15.307 27.796 -12.112 -7.818  0.847  -0.377 C05 UJY 5  
UJY C06 C6  C 0 1 Y N N -15.964 28.993 -11.761 -6.729  1.510  -0.940 C06 UJY 6  
UJY C07 C7  C 0 1 N N N -16.037 26.450 -11.972 -8.704  0.030  -1.226 C07 UJY 7  
UJY C08 C8  C 0 1 N N N -15.719 31.574 -11.549 -4.744  2.989  -0.720 C08 UJY 8  
UJY O09 O1  O 0 1 N N N -16.508 25.880 -12.882 -8.724  0.206  -2.428 O09 UJY 9  
UJY N10 N1  N 0 1 Y N N -16.120 25.919 -10.608 -9.491  -0.911 -0.670 N10 UJY 10 
UJY O11 O2  O 0 1 N N N -15.118 32.348 -10.905 -4.920  4.007  -1.359 O11 UJY 11 
UJY N12 N2  N 0 1 Y N N -16.841 32.118 -12.238 -3.497  2.508  -0.548 N12 UJY 12 
UJY C13 C9  C 0 1 Y N N -17.206 33.394 -12.098 -3.180  1.436  0.231  C13 UJY 13 
UJY C14 C10 C 0 1 Y N N -18.355 33.553 -12.940 -1.823  1.236  0.167  C14 UJY 14 
UJY C15 C11 C 0 1 Y N N -18.596 32.321 -13.553 -1.294  2.284  -0.731 C15 UJY 15 
UJY C16 C12 C 0 1 Y N N -17.598 31.418 -13.086 -2.379  3.023  -1.135 C16 UJY 16 
UJY C17 C13 C 0 1 Y N N -16.695 24.788 -10.202 -10.648 -1.379 -1.219 C17 UJY 17 
UJY C18 C14 C 0 1 Y N N -16.517 24.715 -8.779  -11.179 -2.326 -0.378 C18 UJY 18 
UJY C19 C15 C 0 1 Y N N -15.813 25.857 -8.399  -10.250 -2.424 0.768  C19 UJY 19 
UJY C20 C16 C 0 1 Y N N -15.588 26.590 -9.590  -9.238  -1.531 0.517  C20 UJY 20 
UJY C21 C17 C 0 1 Y N N -19.205 34.648 -13.179 -0.917  0.311  0.737  C21 UJY 21 
UJY C22 C18 C 0 1 Y N N -20.297 34.459 -14.035 0.403   0.405  0.451  C22 UJY 22 
UJY C23 C19 C 0 1 Y N N -20.513 33.215 -14.654 0.908   1.399  -0.401 C23 UJY 23 
UJY C24 C20 C 0 1 Y N N -19.682 32.120 -14.423 0.097   2.321  -0.985 C24 UJY 24 
UJY C25 C21 C 0 1 Y N N -16.892 23.769 -7.785  -12.328 -3.149 -0.391 C25 UJY 25 
UJY C26 C22 C 0 1 Y N N -16.537 24.010 -6.445  -12.550 -4.001 0.639  C26 UJY 26 
UJY C27 C23 C 0 1 Y N N -15.826 25.170 -6.071  -11.671 -4.094 1.725  C27 UJY 27 
UJY C28 C24 C 0 1 Y N N -15.455 26.104 -7.043  -10.550 -3.337 1.806  C28 UJY 28 
UJY O29 O3  O 0 1 N N N -21.591 33.011 -15.536 2.243   1.441  -0.651 O29 UJY 29 
UJY C30 C25 C 0 1 N N N -23.963 33.888 -15.033 5.384   -0.403 0.271  C30 UJY 30 
UJY P31 P1  P 0 1 N N N -24.906 33.652 -16.669 7.172   -0.152 -0.215 P31 UJY 31 
UJY C32 C26 C 0 1 Y N N -25.452 31.842 -16.313 8.273   0.959  0.810  C32 UJY 32 
UJY C33 C27 C 0 1 Y N N -24.553 33.686 -18.542 7.860   -1.012 -1.726 C33 UJY 33 
UJY C34 C28 C 0 1 Y N N -25.580 35.439 -16.572 7.665   -1.614 0.841  C34 UJY 34 
UJY C35 C29 C 0 1 Y N N -24.879 36.437 -15.871 8.992   -1.994 0.921  C35 UJY 35 
UJY C36 C30 C 0 1 Y N N -25.376 37.748 -15.791 9.356   -3.075 1.702  C36 UJY 36 
UJY C37 C31 C 0 1 Y N N -26.584 38.082 -16.410 8.393   -3.776 2.404  C37 UJY 37 
UJY C38 C32 C 0 1 Y N N -27.289 37.097 -17.108 7.066   -3.396 2.324  C38 UJY 38 
UJY C39 C33 C 0 1 Y N N -26.792 35.785 -17.187 6.703   -2.312 1.548  C39 UJY 39 
UJY C40 C34 C 0 1 Y N N -23.937 34.822 -19.091 9.227   -1.122 -1.897 C40 UJY 40 
UJY C41 C35 C 0 1 Y N N -23.654 34.899 -20.463 9.736   -1.758 -3.014 C41 UJY 41 
UJY C42 C36 C 0 1 Y N N -23.984 33.835 -21.306 8.877   -2.283 -3.961 C42 UJY 42 
UJY C43 C37 C 0 1 Y N N -24.595 32.701 -20.763 7.509   -2.174 -3.790 C43 UJY 43 
UJY C44 C38 C 0 1 Y N N -24.880 32.623 -19.389 7.001   -1.543 -2.670 C44 UJY 44 
UJY C45 C39 C 0 1 Y N N -24.745 30.710 -16.762 7.829   1.438  2.028  C45 UJY 45 
UJY C46 C40 C 0 1 Y N N -25.167 29.412 -16.449 8.642   2.260  2.786  C46 UJY 46 
UJY C47 C41 C 0 1 Y N N -26.323 29.217 -15.693 9.900   2.602  2.326  C47 UJY 47 
UJY C48 C42 C 0 1 Y N N -27.036 30.328 -15.245 10.344  2.122  1.108  C48 UJY 48 
UJY C49 C43 C 0 1 Y N N -26.605 31.628 -15.546 9.533   1.298  0.352  C49 UJY 49 
UJY C50 C44 C 0 1 N N N -23.531 32.555 -14.327 4.517   0.657  -0.411 C50 UJY 50 
UJY C51 C45 C 0 1 N N N -22.339 31.906 -15.090 3.054   0.451  -0.014 C51 UJY 51 
UJY O52 O4  O 0 1 N N N -13.240 31.382 -12.361 -5.351  3.130  2.034  O52 UJY 52 
UJY H1  H1  H 0 1 N N N -12.232 28.986 -12.954 -7.449  1.799  2.852  H1  UJY 53 
UJY H2  H2  H 0 1 N N N -13.496 26.846 -12.777 -8.916  0.443  1.431  H2  UJY 54 
UJY H3  H3  H 0 1 N N N -17.001 28.993 -11.458 -6.535  1.430  -2.000 H3  UJY 55 
UJY H4  H4  H 0 1 N N N -16.736 34.146 -11.482 -3.879  0.844  0.803  H4  UJY 56 
UJY H5  H5  H 0 1 N N N -17.478 30.381 -13.361 -2.350  3.873  -1.801 H5  UJY 57 
UJY H6  H6  H 0 1 N N N -17.199 24.064 -10.825 -11.075 -1.058 -2.157 H6  UJY 58 
UJY H7  H7  H 0 1 N N N -15.071 27.536 -9.660  -8.385  -1.349 1.154  H7  UJY 59 
UJY H8  H8  H 0 1 N N N -19.021 35.606 -12.716 -1.277  -0.465 1.397  H8  UJY 60 
UJY H9  H9  H 0 1 N N N -20.979 35.275 -14.221 1.087   -0.306 0.891  H9  UJY 61 
UJY H10 H10 H 0 1 N N N -19.864 31.163 -14.890 0.511   3.075  -1.637 H10 UJY 62 
UJY H11 H11 H 0 1 N N N -17.441 22.879 -8.055  -13.024 -3.099 -1.215 H11 UJY 63 
UJY H12 H12 H 0 1 N N N -16.814 23.292 -5.687  -13.430 -4.627 0.622  H12 UJY 64 
UJY H13 H13 H 0 1 N N N -15.569 25.336 -5.035  -11.894 -4.788 2.522  H13 UJY 65 
UJY H14 H14 H 0 1 N N N -14.908 26.995 -6.771  -9.890  -3.431 2.656  H14 UJY 66 
UJY H15 H15 H 0 1 N N N -23.056 34.475 -15.242 5.059   -1.395 -0.041 H15 UJY 67 
UJY H16 H16 H 0 1 N N N -24.611 34.447 -14.342 5.286   -0.312 1.353  H16 UJY 68 
UJY H17 H17 H 0 1 N N N -23.945 36.191 -15.387 9.744   -1.446 0.372  H17 UJY 69 
UJY H18 H18 H 0 1 N N N -24.823 38.501 -15.249 10.392  -3.372 1.763  H18 UJY 70 
UJY H19 H19 H 0 1 N N N -26.968 39.090 -16.350 8.677   -4.621 3.013  H19 UJY 71 
UJY H20 H20 H 0 1 N N N -28.223 37.346 -17.590 6.314   -3.944 2.872  H20 UJY 72 
UJY H21 H21 H 0 1 N N N -27.350 35.035 -17.727 5.666   -2.015 1.486  H21 UJY 73 
UJY H22 H22 H 0 1 N N N -23.677 35.649 -18.447 9.899   -0.711 -1.157 H22 UJY 74 
UJY H23 H23 H 0 1 N N N -23.181 35.781 -20.868 10.804  -1.844 -3.147 H23 UJY 75 
UJY H24 H24 H 0 1 N N N -23.770 33.888 -22.363 9.274   -2.776 -4.836 H24 UJY 76 
UJY H25 H25 H 0 1 N N N -24.852 31.874 -21.408 6.838   -2.584 -4.530 H25 UJY 77 
UJY H26 H26 H 0 1 N N N -25.353 31.739 -18.986 5.933   -1.457 -2.537 H26 UJY 78 
UJY H27 H27 H 0 1 N N N -23.857 30.846 -17.361 6.846   1.171  2.388  H27 UJY 79 
UJY H28 H28 H 0 1 N N N -24.597 28.561 -16.793 8.295   2.635  3.738  H28 UJY 80 
UJY H29 H29 H 0 1 N N N -26.661 28.219 -15.458 10.535  3.244  2.917  H29 UJY 81 
UJY H30 H30 H 0 1 N N N -27.932 30.186 -14.659 11.327  2.390  0.748  H30 UJY 82 
UJY H31 H31 H 0 1 N N N -27.169 32.474 -15.182 9.881   0.920  -0.598 H31 UJY 83 
UJY H32 H32 H 0 1 N N N -24.381 31.856 -14.318 4.842   1.649  -0.099 H32 UJY 84 
UJY H33 H33 H 0 1 N N N -23.225 32.774 -13.293 4.615   0.566  -1.493 H33 UJY 85 
UJY H34 H34 H 0 1 N N N -22.697 31.305 -15.939 2.955   0.543  1.068  H34 UJY 86 
UJY H35 H35 H 0 1 N N N -21.741 31.272 -14.418 2.728   -0.541 -0.326 H35 UJY 87 
UJY H36 H36 H 0 1 N N N -13.718 32.042 -11.873 -5.624  4.054  2.113  H36 UJY 88 
# 
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 
UJY C42 C43 DOUB Y N 1  
UJY C42 C41 SING Y N 2  
UJY C43 C44 SING Y N 3  
UJY C41 C40 DOUB Y N 4  
UJY C44 C33 DOUB Y N 5  
UJY C40 C33 SING Y N 6  
UJY C33 P31 SING N N 7  
UJY C39 C38 DOUB Y N 8  
UJY C39 C34 SING Y N 9  
UJY C38 C37 SING Y N 10 
UJY C45 C46 DOUB Y N 11 
UJY C45 C32 SING Y N 12 
UJY P31 C34 SING N N 13 
UJY P31 C32 SING N N 14 
UJY P31 C30 SING N N 15 
UJY C34 C35 DOUB Y N 16 
UJY C46 C47 SING Y N 17 
UJY C37 C36 DOUB Y N 18 
UJY C32 C49 DOUB Y N 19 
UJY C35 C36 SING Y N 20 
UJY C47 C48 DOUB Y N 21 
UJY C49 C48 SING Y N 22 
UJY O29 C51 SING N N 23 
UJY O29 C23 SING N N 24 
UJY C51 C50 SING N N 25 
UJY C30 C50 SING N N 26 
UJY C23 C24 DOUB Y N 27 
UJY C23 C22 SING Y N 28 
UJY C24 C15 SING Y N 29 
UJY C22 C21 DOUB Y N 30 
UJY C15 C16 DOUB Y N 31 
UJY C15 C14 SING Y N 32 
UJY C21 C14 SING Y N 33 
UJY C16 N12 SING Y N 34 
UJY C14 C13 DOUB Y N 35 
UJY O09 C07 DOUB N N 36 
UJY C03 C04 DOUB Y N 37 
UJY C03 C02 SING Y N 38 
UJY C04 C05 SING Y N 39 
UJY O52 C02 SING N N 40 
UJY C02 C01 DOUB Y N 41 
UJY N12 C13 SING Y N 42 
UJY N12 C08 SING N N 43 
UJY C05 C07 SING N N 44 
UJY C05 C06 DOUB Y N 45 
UJY C07 N10 SING N N 46 
UJY C01 C06 SING Y N 47 
UJY C01 C08 SING N N 48 
UJY C08 O11 DOUB N N 49 
UJY N10 C17 SING Y N 50 
UJY N10 C20 SING Y N 51 
UJY C17 C18 DOUB Y N 52 
UJY C20 C19 DOUB Y N 53 
UJY C18 C19 SING Y N 54 
UJY C18 C25 SING Y N 55 
UJY C19 C28 SING Y N 56 
UJY C25 C26 DOUB Y N 57 
UJY C28 C27 DOUB Y N 58 
UJY C26 C27 SING Y N 59 
UJY C03 H1  SING N N 60 
UJY C04 H2  SING N N 61 
UJY C06 H3  SING N N 62 
UJY C13 H4  SING N N 63 
UJY C16 H5  SING N N 64 
UJY C17 H6  SING N N 65 
UJY C20 H7  SING N N 66 
UJY C21 H8  SING N N 67 
UJY C22 H9  SING N N 68 
UJY C24 H10 SING N N 69 
UJY C25 H11 SING N N 70 
UJY C26 H12 SING N N 71 
UJY C27 H13 SING N N 72 
UJY C28 H14 SING N N 73 
UJY C30 H15 SING N N 74 
UJY C30 H16 SING N N 75 
UJY C35 H17 SING N N 76 
UJY C36 H18 SING N N 77 
UJY C37 H19 SING N N 78 
UJY C38 H20 SING N N 79 
UJY C39 H21 SING N N 80 
UJY C40 H22 SING N N 81 
UJY C41 H23 SING N N 82 
UJY C42 H24 SING N N 83 
UJY C43 H25 SING N N 84 
UJY C44 H26 SING N N 85 
UJY C45 H27 SING N N 86 
UJY C46 H28 SING N N 87 
UJY C47 H29 SING N N 88 
UJY C48 H30 SING N N 89 
UJY C49 H31 SING N N 90 
UJY C50 H32 SING N N 91 
UJY C50 H33 SING N N 92 
UJY C51 H34 SING N N 93 
UJY C51 H35 SING N N 94 
UJY O52 H36 SING N N 95 
# 
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 
UJY SMILES           ACDLabs              12.01 "c1(cc(ccc1O)C(n3cc2c(cccc2)c3)=O)C(=O)n4cc5c(c4)cc(cc5)OCCCP(c6ccccc6)(c7ccccc7)c8ccccc8"                                                                                                                                             
UJY InChI            InChI                1.03  "InChI=1S/C45H37N2O4P/c48-43-24-22-33(44(49)46-29-34-13-10-11-14-35(34)30-46)28-42(43)45(50)47-31-36-21-23-38(27-37(36)32-47)51-25-12-26-52(39-15-4-1-5-16-39,40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-11,13-24,27-32,48,52H,12,25-26H2" 
UJY InChIKey         InChI                1.03  LKRQAENWLOVTOO-UHFFFAOYSA-N                                                                                                                                                                                                            
UJY SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1C(=O)n2cc3ccc(OCCC[PH](c4ccccc4)(c5ccccc5)c6ccccc6)cc3c2)C(=O)n7cc8ccccc8c7"                                                                                                                                                
UJY SMILES           CACTVS               3.385 "Oc1ccc(cc1C(=O)n2cc3ccc(OCCC[PH](c4ccccc4)(c5ccccc5)c6ccccc6)cc3c2)C(=O)n7cc8ccccc8c7"                                                                                                                                                
UJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)P(CCCOc2ccc3cn(cc3c2)C(=O)c4cc(ccc4O)C(=O)n5cc6ccccc6c5)(c7ccccc7)c8ccccc8"                                                                                                                                                 
UJY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)P(CCCOc2ccc3cn(cc3c2)C(=O)c4cc(ccc4O)C(=O)n5cc6ccccc6c5)(c7ccccc7)c8ccccc8"                                                                                                                                                 
# 
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 
UJY "SYSTEMATIC NAME" ACDLabs              12.01 "[2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone" 
UJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "isoindol-2-yl-[4-oxidanyl-3-[5-[3-(triphenyl-$l^{5}-phosphanyl)propoxy]isoindol-2-yl]carbonyl-phenyl]methanone"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UJY "Create component" 2020-05-18 RCSB 
UJY "Initial release"  2023-08-16 RCSB 
# 
