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 2011-06-04 _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 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" RXP InChI InChI 1.03 ;InChI=1S/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 ; RXP InChIKey InChI 1.03 YQEMFOGNUTYMTJ-JNBVYXHXSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RXP "Create component" 2001-01-15 PDBJ RXP "Modify descriptor" 2011-06-04 RCSB #