data_RXP
# 
_chem_comp.id                                    RXP 
_chem_comp.name                                  "1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H43 N4 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        694.756 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RXP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HV5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
RXP N1   N1   N 0 1 N N N 39.033 41.480 26.431 -1.310 -2.165 -5.463 N1   RXP 1  
RXP N2   N2   N 0 1 N N N 41.575 39.187 26.394 0.290  -1.045 -3.517 N2   RXP 2  
RXP C1   C1   C 0 1 N N S 40.367 39.668 25.766 0.833  -1.077 -4.877 C1   RXP 3  
RXP C2   C2   C 0 1 N N N 39.771 38.682 24.776 1.920  -2.149 -4.967 C2   RXP 4  
RXP C3   C3   C 0 1 Y N N 38.628 39.189 23.919 3.025  -1.828 -3.994 C3   RXP 5  
RXP C4   C4   C 0 1 Y N N 38.834 39.667 22.669 4.216  -1.019 -4.264 C4   RXP 6  
RXP C5   C5   C 0 1 Y N N 37.256 39.230 24.257 3.106  -2.233 -2.717 C5   RXP 7  
RXP N3   N3   N 0 1 Y N N 36.532 39.757 23.272 4.250  -1.745 -2.145 N3   RXP 8  
RXP C6   C6   C 0 1 Y N N 37.411 40.045 22.237 4.950  -0.996 -3.063 C6   RXP 9  
RXP C7   C7   C 0 1 Y N N 40.027 39.852 21.721 4.688  -0.329 -5.382 C7   RXP 10 
RXP C8   C8   C 0 1 Y N N 37.119 40.622 20.842 6.148  -0.291 -3.011 C8   RXP 11 
RXP C9   C9   C 0 1 Y N N 39.723 40.387 20.341 5.868  0.355  -5.308 C9   RXP 12 
RXP C10  C10  C 0 1 Y N N 38.291 40.791 19.853 6.598  0.377  -4.128 C10  RXP 13 
RXP C11  C11  C 0 1 N N N 39.403 40.262 26.837 -0.271 -1.399 -5.851 C11  RXP 14 
RXP O1   O1   O 0 1 N N N 38.829 39.547 27.622 -0.225 -0.968 -6.984 O1   RXP 15 
RXP O2   O2   O 0 1 N N N 42.790 41.140 26.314 -0.083 1.137  -3.641 O2   RXP 16 
RXP C12  C12  C 0 1 N N N 42.663 39.961 26.668 -0.186 0.108  -3.009 C12  RXP 17 
RXP C13  C13  C 0 1 N N N 44.369 40.027 28.639 -1.988 1.138  -1.652 C13  RXP 18 
RXP C14  C14  C 0 1 Y N N 42.625 38.516 31.897 -5.286 1.260  -3.593 C14  RXP 19 
RXP C15  C15  C 0 1 Y N N 42.217 37.115 32.077 -6.270 0.354  -3.242 C15  RXP 20 
RXP C16  C16  C 0 1 Y N N 41.608 36.616 33.354 -7.226 -0.021 -4.167 C16  RXP 21 
RXP C17  C17  C 0 1 Y N N 41.344 37.563 34.424 -7.199 0.508  -5.443 C17  RXP 22 
RXP C18  C18  C 0 1 Y N N 41.720 38.985 34.247 -6.215 1.414  -5.795 C18  RXP 23 
RXP C19  C19  C 0 1 Y N N 42.354 39.500 32.958 -5.262 1.793  -4.868 C19  RXP 24 
RXP C20  C20  C 0 1 N N S 43.880 39.290 27.403 -0.848 0.118  -1.655 C20  RXP 25 
RXP C38  C38  C 0 1 N N N 43.388 39.926 29.797 -3.046 0.722  -2.676 C38  RXP 26 
RXP C39  C39  C 0 1 N N N 43.072 38.670 30.518 -4.244 1.669  -2.585 C39  RXP 27 
RXP C21  C21  C 0 1 N N N 45.088 39.312 26.352 0.180  0.500  -0.588 C21  RXP 28 
RXP P    P    P 0 1 N N S 46.538 38.258 26.324 -0.619 0.513  1.049  P    RXP 29 
RXP O1P  O1P  O 0 1 N N N 45.969 36.996 26.364 -1.301 -0.780 1.276  O1P  RXP 30 
RXP O2P  O2P  O 0 1 N N N 47.478 38.509 27.339 -1.699 1.706  1.110  O2P  RXP 31 
RXP N4   N4   N 0 1 N N N 46.424 37.903 23.681 0.018  0.662  3.661  N4   RXP 32 
RXP C22  C22  C 0 1 N N S 47.401 38.103 24.745 0.641  0.769  2.340  C22  RXP 33 
RXP C23  C23  C 0 1 N N N 48.378 36.867 24.727 1.260  2.160  2.179  C23  RXP 34 
RXP C24  C24  C 0 1 Y N N 49.444 36.888 23.815 2.393  2.322  3.160  C24  RXP 35 
RXP C25  C25  C 0 1 Y N N 49.291 36.357 22.373 3.690  2.052  2.768  C25  RXP 36 
RXP C26  C26  C 0 1 Y N N 50.719 37.519 24.265 2.134  2.746  4.450  C26  RXP 37 
RXP C27  C27  C 0 1 Y N N 50.398 36.544 21.397 4.729  2.201  3.667  C27  RXP 38 
RXP C28  C28  C 0 1 Y N N 51.874 37.674 23.249 3.173  2.890  5.351  C28  RXP 39 
RXP C29  C29  C 0 1 Y N N 51.709 37.220 21.806 4.471  2.620  4.959  C29  RXP 40 
RXP C30  C30  C 0 1 N N N 46.325 38.178 22.282 -0.047 -0.533 4.280  C30  RXP 41 
RXP O5   O5   O 0 1 N N N 45.365 37.671 21.621 0.410  -1.521 3.742  O5   RXP 42 
RXP O6   O6   O 0 1 N N N 47.512 38.760 21.623 -0.620 -0.631 5.494  O6   RXP 43 
RXP C31  C31  C 0 1 N N N 47.789 38.807 20.022 -0.691 -1.919 6.161  C31  RXP 44 
RXP C32  C32  C 0 1 Y N N 47.325 37.698 19.087 -1.374 -1.758 7.495  C32  RXP 45 
RXP C33  C33  C 0 1 Y N N 47.418 36.185 19.316 -2.747 -1.893 7.589  C33  RXP 46 
RXP C34  C34  C 0 1 Y N N 46.725 35.120 18.442 -3.373 -1.745 8.812  C34  RXP 47 
RXP C35  C35  C 0 1 Y N N 45.952 35.631 17.145 -2.628 -1.461 9.941  C35  RXP 48 
RXP C36  C36  C 0 1 Y N N 45.932 37.164 16.777 -1.255 -1.327 9.847  C36  RXP 49 
RXP C37  C37  C 0 1 Y N N 46.611 38.164 17.833 -0.628 -1.479 8.624  C37  RXP 50 
RXP HN11 1HN1 H 0 0 N N N 39.518 42.084 25.767 -2.021 -2.372 -6.089 HN11 RXP 51 
RXP HN22 2HN2 H 0 0 N N N 38.402 41.868 27.131 -1.345 -2.512 -4.558 HN22 RXP 52 
RXP HN2  HN2  H 0 1 N N N 41.668 38.209 26.669 0.275  -1.854 -2.982 HN2  RXP 53 
RXP H1   H1   H 0 1 N N N 40.615 40.524 25.096 1.260  -0.105 -5.121 H1   RXP 54 
RXP H21  1H2  H 0 1 N N N 40.576 38.273 24.122 1.493  -3.122 -4.724 H21  RXP 55 
RXP H22A 2H2  H 0 0 N N N 39.455 37.756 25.312 2.324  -2.173 -5.980 H22A RXP 56 
RXP H5   H5   H 0 1 N N N 36.795 38.884 25.197 2.377  -2.852 -2.215 H5   RXP 57 
RXP HN3  HN3  H 0 1 N N N 35.523 39.907 23.303 4.526  -1.904 -1.228 HN3  RXP 58 
RXP H7   H7   H 0 1 N N N 41.061 39.610 22.019 4.125  -0.341 -6.303 H7   RXP 59 
RXP H8   H8   H 0 1 N N N 36.092 40.908 20.557 6.723  -0.268 -2.097 H8   RXP 60 
RXP H9   H9   H 0 1 N N N 40.584 40.487 19.659 6.235  0.885  -6.175 H9   RXP 61 
RXP H10  H10  H 0 1 N N N 38.112 41.184 18.838 7.528  0.923  -4.085 H10  RXP 62 
RXP H131 1H13 H 0 0 N N N 45.384 39.678 28.940 -2.438 1.177  -0.660 H131 RXP 63 
RXP H132 2H13 H 0 0 N N N 44.607 41.090 28.405 -1.597 2.121  -1.913 H132 RXP 64 
RXP H15  H15  H 0 1 N N N 42.371 36.421 31.233 -6.292 -0.059 -2.245 H15  RXP 65 
RXP H16  H16  H 0 1 N N N 41.354 35.553 33.506 -7.994 -0.728 -3.892 H16  RXP 66 
RXP H17  H17  H 0 1 N N N 40.867 37.209 35.353 -7.945 0.214  -6.166 H17  RXP 67 
RXP H18  H18  H 0 1 N N N 41.524 39.671 35.088 -6.194 1.828  -6.792 H18  RXP 68 
RXP H19  H19  H 0 1 N N N 42.610 40.560 32.796 -4.494 2.501  -5.143 H19  RXP 69 
RXP H20  H20  H 0 1 N N N 43.550 38.280 27.741 -1.246 -0.872 -1.437 H20  RXP 70 
RXP H381 1H38 H 0 0 N N N 43.712 40.668 30.563 -2.621 0.769  -3.678 H381 RXP 71 
RXP H382 2H38 H 0 0 N N N 42.419 40.348 29.440 -3.373 -0.296 -2.468 H382 RXP 72 
RXP H391 1H39 H 0 0 N N N 43.979 38.028 30.420 -4.670 1.622  -1.583 H391 RXP 73 
RXP H392 2H39 H 0 0 N N N 42.311 38.145 29.893 -3.918 2.688  -2.793 H392 RXP 74 
RXP H211 1H21 H 0 0 N N N 44.617 39.208 25.346 0.992  -0.225 -0.590 H211 RXP 75 
RXP H212 2H21 H 0 0 N N N 45.473 40.358 26.353 0.578  1.491  -0.805 H212 RXP 76 
RXP HOP  HOP  H 0 1 N N N 48.246 37.950 27.324 -1.215 2.529  0.958  HOP  RXP 77 
RXP HN4  HN4  H 0 1 N N N 45.573 37.442 24.005 -0.347 1.451  4.090  HN4  RXP 78 
RXP H22  H22  H 0 1 N N N 47.990 39.037 24.596 1.420  0.012  2.243  H22  RXP 79 
RXP H231 1H23 H 0 0 N N N 48.777 36.700 25.754 1.639  2.274  1.164  H231 RXP 80 
RXP H232 2H23 H 0 0 N N N 47.786 35.934 24.577 0.502  2.919  2.371  H232 RXP 81 
RXP H25  H25  H 0 1 N N N 48.378 35.837 22.035 3.892  1.725  1.759  H25  RXP 82 
RXP H26  H26  H 0 1 N N N 50.804 37.858 25.310 1.121  2.957  4.756  H26  RXP 83 
RXP H27  H27  H 0 1 N N N 50.246 36.180 20.366 5.743  1.990  3.361  H27  RXP 84 
RXP H28  H28  H 0 1 N N N 52.834 38.117 23.559 2.971  3.217  6.360  H28  RXP 85 
RXP H29  H29  H 0 1 N N N 52.519 37.377 21.074 5.282  2.735  5.662  H29  RXP 86 
RXP H311 1H31 H 0 0 N N N 47.380 39.769 19.635 -1.258 -2.617 5.545  H311 RXP 87 
RXP H312 2H31 H 0 0 N N N 48.885 38.940 19.871 0.316  -2.305 6.314  H312 RXP 88 
RXP H33  H33  H 0 1 N N N 48.025 35.838 20.168 -3.329 -2.115 6.707  H33  RXP 89 
RXP H34  H34  H 0 1 N N N 46.779 34.056 18.727 -4.446 -1.850 8.886  H34  RXP 90 
RXP H35  H35  H 0 1 N N N 45.424 34.914 16.493 -3.117 -1.345 10.896 H35  RXP 91 
RXP H36  H36  H 0 1 N N N 45.471 37.515 15.838 -0.672 -1.105 10.729 H36  RXP 92 
RXP H37  H37  H 0 1 N N N 46.584 39.256 17.685 0.444  -1.374 8.551  H37  RXP 93 
# 
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 
RXP N1  C11  SING N N 1  
RXP N1  HN11 SING N N 2  
RXP N1  HN22 SING N N 3  
RXP N2  C1   SING N N 4  
RXP N2  C12  SING N N 5  
RXP N2  HN2  SING N N 6  
RXP C1  C2   SING N N 7  
RXP C1  C11  SING N N 8  
RXP C1  H1   SING N N 9  
RXP C2  C3   SING N N 10 
RXP C2  H21  SING N N 11 
RXP C2  H22A SING N N 12 
RXP C3  C4   SING Y N 13 
RXP C3  C5   DOUB Y N 14 
RXP C4  C6   DOUB Y N 15 
RXP C4  C7   SING Y N 16 
RXP C5  N3   SING Y N 17 
RXP C5  H5   SING N N 18 
RXP N3  C6   SING Y N 19 
RXP N3  HN3  SING N N 20 
RXP C6  C8   SING Y N 21 
RXP C7  C9   DOUB Y N 22 
RXP C7  H7   SING N N 23 
RXP C8  C10  DOUB Y N 24 
RXP C8  H8   SING N N 25 
RXP C9  C10  SING Y N 26 
RXP C9  H9   SING N N 27 
RXP C10 H10  SING N N 28 
RXP C11 O1   DOUB N N 29 
RXP O2  C12  DOUB N N 30 
RXP C12 C20  SING N N 31 
RXP C13 C20  SING N N 32 
RXP C13 C38  SING N N 33 
RXP C13 H131 SING N N 34 
RXP C13 H132 SING N N 35 
RXP C14 C15  DOUB Y N 36 
RXP C14 C19  SING Y N 37 
RXP C14 C39  SING N N 38 
RXP C15 C16  SING Y N 39 
RXP C15 H15  SING N N 40 
RXP C16 C17  DOUB Y N 41 
RXP C16 H16  SING N N 42 
RXP C17 C18  SING Y N 43 
RXP C17 H17  SING N N 44 
RXP C18 C19  DOUB Y N 45 
RXP C18 H18  SING N N 46 
RXP C19 H19  SING N N 47 
RXP C20 C21  SING N N 48 
RXP C20 H20  SING N N 49 
RXP C38 C39  SING N N 50 
RXP C38 H381 SING N N 51 
RXP C38 H382 SING N N 52 
RXP C39 H391 SING N N 53 
RXP C39 H392 SING N N 54 
RXP C21 P    SING N N 55 
RXP C21 H211 SING N N 56 
RXP C21 H212 SING N N 57 
RXP P   O1P  DOUB N N 58 
RXP P   O2P  SING N N 59 
RXP P   C22  SING N N 60 
RXP O2P HOP  SING N N 61 
RXP N4  C22  SING N N 62 
RXP N4  C30  SING N N 63 
RXP N4  HN4  SING N N 64 
RXP C22 C23  SING N N 65 
RXP C22 H22  SING N N 66 
RXP C23 C24  SING N N 67 
RXP C23 H231 SING N N 68 
RXP C23 H232 SING N N 69 
RXP C24 C25  DOUB Y N 70 
RXP C24 C26  SING Y N 71 
RXP C25 C27  SING Y N 72 
RXP C25 H25  SING N N 73 
RXP C26 C28  DOUB Y N 74 
RXP C26 H26  SING N N 75 
RXP C27 C29  DOUB Y N 76 
RXP C27 H27  SING N N 77 
RXP C28 C29  SING Y N 78 
RXP C28 H28  SING N N 79 
RXP C29 H29  SING N N 80 
RXP C30 O5   DOUB N N 81 
RXP C30 O6   SING N N 82 
RXP O6  C31  SING N N 83 
RXP C31 C32  SING N N 84 
RXP C31 H311 SING N N 85 
RXP C31 H312 SING N N 86 
RXP C32 C33  DOUB Y N 87 
RXP C32 C37  SING Y N 88 
RXP C33 C34  SING Y N 89 
RXP C33 H33  SING N N 90 
RXP C34 C35  DOUB Y N 91 
RXP C34 H34  SING N N 92 
RXP C35 C36  SING Y N 93 
RXP C35 H35  SING N N 94 
RXP C36 C37  DOUB Y N 95 
RXP C36 H36  SING N N 96 
RXP C37 H37  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 
RXP SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCCc5ccccc5 
RXP InChI            InChI                1.02b 
;InChI=1/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1/f/h42-43,47H,40H2
;
RXP InChIKey         InChI                1.02b YQEMFOGNUTYMTJ-DDRQWORWDD 
RXP SMILES_CANONICAL CACTVS               3.341 NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@@H](Cc4ccccc4)NC(=O)OCc5ccccc5 
RXP SMILES           CACTVS               3.341 NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5 
RXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N 
RXP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N 
# 
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 
RXP "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-[(2S)-2-{[(S)-[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide                   
RXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]carbamoyl]-5-phenyl-pentyl]-[(1S)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphinic acid" 
# 
