data_P2F # _chem_comp.id P2F _chem_comp.name "5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H52 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 692.908 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2F _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 4CKU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P2F O3 O3 O 0 1 N N N 4.559 -3.425 -29.669 0.855 -2.260 -0.525 O3 P2F 1 P2F C15 C15 C 0 1 N N N 4.814 -2.526 -28.897 0.909 -1.162 -0.005 C15 P2F 2 P2F C25 C25 C 0 1 Y N N 5.506 -1.280 -29.379 2.204 -0.455 0.098 C25 P2F 3 P2F C24 C24 C 0 1 Y N N 6.445 -0.711 -28.546 2.260 0.821 0.654 C24 P2F 4 P2F C26 C26 C 0 1 Y N N 5.178 -0.720 -30.625 3.373 -1.069 -0.355 C26 P2F 5 P2F C27 C27 C 0 1 Y N N 5.876 0.462 -30.983 4.588 -0.407 -0.258 C27 P2F 6 P2F N2 N2 N 0 1 N N N 5.623 1.219 -32.147 5.757 -1.024 -0.713 N2 P2F 7 P2F C30 C30 C 0 1 N N N 5.177 2.601 -31.985 6.148 -2.356 -0.228 C30 P2F 8 P2F C31 C31 C 0 1 N N N 6.188 3.505 -32.666 6.291 -3.308 -1.414 C31 P2F 9 P2F C32 C32 C 0 1 N N N 6.560 3.008 -34.063 7.428 -2.862 -2.329 C32 P2F 10 P2F C29 C29 C 0 1 N N N 5.616 1.934 -34.607 7.030 -1.574 -3.060 C29 P2F 11 P2F S1 S1 S 0 1 N N N 5.684 0.662 -33.550 6.743 -0.276 -1.825 S1 P2F 12 P2F O4 O4 O 0 1 N N N 6.902 -0.066 -33.768 5.944 0.766 -2.368 O4 P2F 13 P2F O5 O5 O 0 1 N N N 4.529 -0.183 -33.654 7.938 0.007 -1.109 O5 P2F 14 P2F C22 C22 C 0 1 Y N N 6.792 1.015 -30.124 4.646 0.867 0.289 C22 P2F 15 P2F C23 C23 C 0 1 Y N N 7.100 0.447 -28.930 3.482 1.483 0.750 C23 P2F 16 P2F C28 C28 C 0 1 N N N 8.111 1.099 -28.045 3.545 2.838 1.339 C28 P2F 17 P2F N3 N3 N 0 1 N N N 9.261 0.435 -27.649 2.687 3.793 0.928 N3 P2F 18 P2F C33 C33 C 0 1 N N N 10.041 1.179 -26.621 2.822 5.164 1.426 C33 P2F 19 P2F C34 C34 C 0 1 N N N 9.359 1.376 -25.222 3.745 5.955 0.497 C34 P2F 20 P2F C35 C35 C 0 1 N N N 8.342 0.359 -24.692 3.887 7.387 1.018 C35 P2F 21 P2F C36 C36 C 0 1 N N N 10.077 0.049 -28.822 1.618 3.459 -0.017 C36 P2F 22 P2F C37 C37 C 0 1 N N N 10.010 -1.465 -28.943 0.311 3.240 0.748 C37 P2F 23 P2F C38 C38 C 0 1 N N N 10.836 -1.953 -30.115 -0.766 2.736 -0.216 C38 P2F 24 P2F O6 O6 O 0 1 N N N 7.819 2.204 -27.610 4.371 3.092 2.193 O6 P2F 25 P2F N1 N1 N 0 1 N N N 4.420 -2.490 -27.575 -0.213 -0.586 0.471 N1 P2F 26 P2F C11 C11 C 0 1 N N S 3.786 -3.672 -27.028 -1.480 -1.321 0.447 C11 P2F 27 P2F C14 C14 C 0 1 N N N 4.573 -4.000 -25.764 -1.666 -2.062 1.772 C14 P2F 28 P2F C19 C19 C 0 1 Y N N 6.053 -4.199 -26.020 -0.597 -3.115 1.913 C19 P2F 29 P2F C20 C20 C 0 1 Y N N 7.003 -3.287 -25.612 0.605 -2.804 2.521 C20 P2F 30 P2F C21 C21 C 0 1 Y N N 8.384 -3.481 -25.870 1.585 -3.770 2.650 C21 P2F 31 P2F C16 C16 C 0 1 Y N N 8.771 -4.640 -26.537 1.363 -5.048 2.171 C16 P2F 32 P2F C17 C17 C 0 1 Y N N 7.786 -5.556 -26.931 0.161 -5.359 1.564 C17 P2F 33 P2F C18 C18 C 0 1 Y N N 6.412 -5.361 -26.651 -0.821 -4.394 1.439 C18 P2F 34 P2F C10 C10 C 0 1 N N R 2.284 -3.382 -26.775 -2.635 -0.338 0.246 C10 P2F 35 P2F O2 O2 O 0 1 N N N 1.622 -4.516 -26.175 -2.697 0.558 1.357 O2 P2F 36 P2F C9 C9 C 0 1 N N N 1.548 -3.127 -28.105 -3.951 -1.111 0.141 C9 P2F 37 P2F N4 N4 N 0 1 N N N 0.141 -2.744 -27.796 -5.043 -0.180 -0.171 N4 P2F 38 P2F C7 C7 C 0 1 N N N -0.746 -2.796 -28.990 -6.325 -0.889 -0.280 C7 P2F 39 P2F C12 C12 C 0 1 N N N -0.955 -4.270 -29.326 -6.237 -1.933 -1.395 C12 P2F 40 P2F C13 C13 C 0 1 N N N -2.050 -2.108 -28.600 -6.637 -1.585 1.047 C13 P2F 41 P2F C3 C3 C 0 1 Y N N -0.197 -2.038 -30.196 -7.419 0.097 -0.600 C3 P2F 42 P2F C2 C2 C 0 1 Y N N 0.497 -0.832 -30.059 -7.119 1.439 -0.743 C2 P2F 43 P2F C1 C1 C 0 1 Y N N 1.002 -0.144 -31.172 -8.121 2.346 -1.036 C1 P2F 44 P2F C6 C6 C 0 1 Y N N 0.781 -0.657 -32.448 -9.424 1.913 -1.188 C6 P2F 45 P2F C5 C5 C 0 1 Y N N 0.086 -1.852 -32.608 -9.727 0.566 -1.046 C5 P2F 46 P2F C4 C4 C 0 1 Y N N -0.397 -2.531 -31.475 -8.719 -0.343 -0.756 C4 P2F 47 P2F O1 O1 O 0 1 N N N -0.203 -2.454 -33.842 -11.008 0.138 -1.194 O1 P2F 48 P2F C8 C8 C 0 1 N N N 0.337 -2.132 -35.136 -11.993 1.128 -1.496 C8 P2F 49 P2F H1 H1 H 0 1 N N N 4.567 -1.676 -27.014 -0.181 0.314 0.830 H1 P2F 50 P2F H24 H24 H 0 1 N N N 6.670 -1.168 -27.594 1.357 1.297 1.009 H24 P2F 51 P2F H26 H26 H 0 1 N N N 4.437 -1.164 -31.273 3.331 -2.060 -0.782 H26 P2F 52 P2F H22 H22 H 0 1 N N N 7.285 1.933 -30.407 5.594 1.379 0.363 H22 P2F 53 P2F H301 H301 H 0 0 N N N 4.188 2.731 -32.449 7.100 -2.285 0.299 H301 P2F 54 P2F H302 H302 H 0 0 N N N 5.115 2.850 -30.915 5.384 -2.734 0.451 H302 P2F 55 P2F H311 H311 H 0 0 N N N 5.759 4.514 -32.752 6.500 -4.312 -1.044 H311 P2F 56 P2F H312 H312 H 0 0 N N N 7.099 3.545 -32.050 5.359 -3.321 -1.979 H312 P2F 57 P2F H321 H321 H 0 0 N N N 6.544 3.865 -34.752 8.323 -2.678 -1.734 H321 P2F 58 P2F H322 H322 H 0 0 N N N 7.576 2.589 -34.023 7.634 -3.644 -3.059 H322 P2F 59 P2F H291 H291 H 0 0 N N N 4.589 2.325 -34.664 7.833 -1.271 -3.733 H291 P2F 60 P2F H292 H292 H 0 0 N N N 5.942 1.614 -35.607 6.117 -1.743 -3.630 H292 P2F 61 P2F H331 H331 H 0 0 N N N 10.983 0.634 -26.459 1.841 5.639 1.454 H331 P2F 62 P2F H332 H332 H 0 0 N N N 10.261 2.177 -27.028 3.246 5.145 2.430 H332 P2F 63 P2F H361 H361 H 0 0 N N N 9.673 0.517 -29.732 1.491 4.277 -0.726 H361 P2F 64 P2F H362 H362 H 0 0 N N N 11.119 0.369 -28.677 1.880 2.548 -0.556 H362 P2F 65 P2F H341 H341 H 0 0 N N N 10.171 1.422 -24.481 4.726 5.480 0.469 H341 P2F 66 P2F H342 H342 H 0 0 N N N 8.842 2.346 -25.260 3.322 5.973 -0.507 H342 P2F 67 P2F H351 H351 H 0 0 N N N 7.985 0.679 -23.702 4.310 7.368 2.022 H351 P2F 68 P2F H352 H352 H 0 0 N N N 7.491 0.296 -25.386 4.545 7.950 0.356 H352 P2F 69 P2F H353 H353 H 0 0 N N N 8.820 -0.628 -24.608 2.906 7.862 1.046 H353 P2F 70 P2F H371 H371 H 0 0 N N N 10.396 -1.917 -28.018 0.469 2.502 1.534 H371 P2F 71 P2F H372 H372 H 0 0 N N N 8.963 -1.768 -29.090 -0.012 4.181 1.193 H372 P2F 72 P2F H381 H381 H 0 0 N N N 10.770 -3.049 -30.179 -1.716 2.655 0.311 H381 P2F 73 P2F H382 H382 H 0 0 N N N 10.452 -1.507 -31.045 -0.868 3.437 -1.045 H382 P2F 74 P2F H383 H383 H 0 0 N N N 11.886 -1.657 -29.972 -0.479 1.757 -0.601 H383 P2F 75 P2F H11 H11 H 0 1 N N N 3.872 -4.511 -27.735 -1.468 -2.039 -0.373 H11 P2F 76 P2F H141 H141 H 0 0 N N N 4.449 -3.172 -25.050 -1.589 -1.354 2.598 H141 P2F 77 P2F H142 H142 H 0 0 N N N 4.166 -4.924 -25.328 -2.647 -2.535 1.789 H142 P2F 78 P2F H10 H10 H 0 1 N N N 2.191 -2.494 -26.132 -2.474 0.231 -0.670 H10 P2F 79 P2F H20 H20 H 0 1 N N N 6.687 -2.401 -25.082 0.778 -1.806 2.895 H20 P2F 80 P2F H18 H18 H 0 1 N N N 5.674 -6.101 -26.925 -1.762 -4.638 0.967 H18 P2F 81 P2F H21 H21 H 0 1 N N N 9.115 -2.750 -25.558 2.524 -3.527 3.125 H21 P2F 82 P2F H16 H16 H 0 1 N N N 9.813 -4.830 -26.747 2.129 -5.802 2.271 H16 P2F 83 P2F H17 H17 H 0 1 N N N 8.086 -6.444 -27.468 -0.012 -6.357 1.189 H17 P2F 84 P2F H2 H2 H 0 1 N N N 0.706 -4.309 -26.032 -2.839 0.121 2.208 H2 P2F 85 P2F H91C H91C H 0 0 N N N 2.043 -2.312 -28.654 -3.872 -1.857 -0.651 H91C P2F 86 P2F H92C H92C H 0 0 N N N 1.559 -4.041 -28.717 -4.157 -1.608 1.089 H92C P2F 87 P2F H4 H4 H 0 1 N N N -0.217 -3.372 -27.105 -5.095 0.558 0.514 H4 P2F 88 P2F H121 H121 H 0 0 N N N -1.608 -4.357 -30.207 -5.446 -2.646 -1.163 H121 P2F 89 P2F H122 H122 H 0 0 N N N 0.017 -4.738 -29.543 -7.188 -2.460 -1.476 H122 P2F 90 P2F H123 H123 H 0 0 N N N -1.424 -4.778 -28.470 -6.015 -1.438 -2.340 H123 P2F 91 P2F H131 H131 H 0 0 N N N -2.742 -2.121 -29.455 -6.700 -0.841 1.841 H131 P2F 92 P2F H132 H132 H 0 0 N N N -2.505 -2.640 -27.751 -7.588 -2.111 0.966 H132 P2F 93 P2F H133 H133 H 0 0 N N N -1.843 -1.067 -28.312 -5.846 -2.298 1.278 H133 P2F 94 P2F HA HA H 0 1 N N N 0.648 -0.420 -29.072 -6.101 1.780 -0.624 HA P2F 95 P2F HB HB H 0 1 N N N -0.936 -3.458 -31.605 -8.952 -1.392 -0.649 HB P2F 96 P2F HC HC H 0 1 N N N 1.556 0.774 -31.041 -7.884 3.394 -1.146 HC P2F 97 P2F H6 H6 H 0 1 N N N 1.149 -0.127 -33.314 -10.206 2.621 -1.416 H6 P2F 98 P2F H81C H81C H 0 0 N N N -0.102 -2.798 -35.893 -12.022 1.867 -0.695 H81C P2F 99 P2F H82C H82C H 0 0 N N N 0.098 -1.087 -35.383 -11.738 1.620 -2.435 H82C P2F 100 P2F H83C H83C H 0 0 N N N 1.429 -2.264 -35.121 -12.969 0.654 -1.588 H83C P2F 101 # 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 P2F O3 C15 DOUB N N 1 P2F C15 C25 SING N N 2 P2F C15 N1 SING N N 3 P2F C25 C24 SING Y N 4 P2F C25 C26 DOUB Y N 5 P2F C24 C23 DOUB Y N 6 P2F C26 C27 SING Y N 7 P2F C27 N2 SING N N 8 P2F C27 C22 DOUB Y N 9 P2F N2 C30 SING N N 10 P2F N2 S1 SING N N 11 P2F C30 C31 SING N N 12 P2F C31 C32 SING N N 13 P2F C32 C29 SING N N 14 P2F C29 S1 SING N N 15 P2F S1 O4 DOUB N N 16 P2F S1 O5 DOUB N N 17 P2F C22 C23 SING Y N 18 P2F C23 C28 SING N N 19 P2F C28 N3 SING N N 20 P2F C28 O6 DOUB N N 21 P2F N3 C33 SING N N 22 P2F N3 C36 SING N N 23 P2F C33 C34 SING N N 24 P2F C34 C35 SING N N 25 P2F C36 C37 SING N N 26 P2F C37 C38 SING N N 27 P2F N1 C11 SING N N 28 P2F C11 C14 SING N N 29 P2F C11 C10 SING N N 30 P2F C14 C19 SING N N 31 P2F C19 C20 SING Y N 32 P2F C19 C18 DOUB Y N 33 P2F C20 C21 DOUB Y N 34 P2F C21 C16 SING Y N 35 P2F C16 C17 DOUB Y N 36 P2F C17 C18 SING Y N 37 P2F C10 O2 SING N N 38 P2F C10 C9 SING N N 39 P2F C9 N4 SING N N 40 P2F N4 C7 SING N N 41 P2F C7 C12 SING N N 42 P2F C7 C13 SING N N 43 P2F C7 C3 SING N N 44 P2F C3 C2 SING Y N 45 P2F C3 C4 DOUB Y N 46 P2F C2 C1 DOUB Y N 47 P2F C1 C6 SING Y N 48 P2F C6 C5 DOUB Y N 49 P2F C5 C4 SING Y N 50 P2F C5 O1 SING N N 51 P2F O1 C8 SING N N 52 P2F N1 H1 SING N N 53 P2F C24 H24 SING N N 54 P2F C26 H26 SING N N 55 P2F C22 H22 SING N N 56 P2F C30 H301 SING N N 57 P2F C30 H302 SING N N 58 P2F C31 H311 SING N N 59 P2F C31 H312 SING N N 60 P2F C32 H321 SING N N 61 P2F C32 H322 SING N N 62 P2F C29 H291 SING N N 63 P2F C29 H292 SING N N 64 P2F C33 H331 SING N N 65 P2F C33 H332 SING N N 66 P2F C36 H361 SING N N 67 P2F C36 H362 SING N N 68 P2F C34 H341 SING N N 69 P2F C34 H342 SING N N 70 P2F C35 H351 SING N N 71 P2F C35 H352 SING N N 72 P2F C35 H353 SING N N 73 P2F C37 H371 SING N N 74 P2F C37 H372 SING N N 75 P2F C38 H381 SING N N 76 P2F C38 H382 SING N N 77 P2F C38 H383 SING N N 78 P2F C11 H11 SING N N 79 P2F C14 H141 SING N N 80 P2F C14 H142 SING N N 81 P2F C10 H10 SING N N 82 P2F C20 H20 SING N N 83 P2F C18 H18 SING N N 84 P2F C21 H21 SING N N 85 P2F C16 H16 SING N N 86 P2F C17 H17 SING N N 87 P2F O2 H2 SING N N 88 P2F C9 H91C SING N N 89 P2F C9 H92C SING N N 90 P2F N4 H4 SING N N 91 P2F C12 H121 SING N N 92 P2F C12 H122 SING N N 93 P2F C12 H123 SING N N 94 P2F C13 H131 SING N N 95 P2F C13 H132 SING N N 96 P2F C13 H133 SING N N 97 P2F C2 HA SING N N 98 P2F C4 HB SING N N 99 P2F C1 HC SING N N 100 P2F C6 H6 SING N N 101 P2F C8 H81C SING N N 102 P2F C8 H82C SING N N 103 P2F C8 H83C SING N N 104 # 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 P2F SMILES ACDLabs 12.01 "O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc1)C(O)CNC(c2cccc(OC)c2)(C)C)cc(C(=O)N(CCC)CCC)c3)CCCC4" P2F InChI InChI 1.03 "InChI=1S/C38H52N4O6S/c1-6-18-41(19-7-2)37(45)30-23-29(24-32(25-30)42-20-11-12-21-49(42,46)47)36(44)40-34(22-28-14-9-8-10-15-28)35(43)27-39-38(3,4)31-16-13-17-33(26-31)48-5/h8-10,13-17,23-26,34-35,39,43H,6-7,11-12,18-22,27H2,1-5H3,(H,40,44)/t34-,35+/m0/s1" P2F InChIKey InChI 1.03 KCQAMDDVQXZDMS-OIDHKYIRSA-N P2F SMILES_CANONICAL CACTVS 3.385 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCC[S]4(=O)=O" P2F SMILES CACTVS 3.385 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCC[S]4(=O)=O" P2F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)c4cccc(c4)OC)O" P2F SMILES "OpenEye OEToolkits" 1.9.2 "CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)c4cccc(c4)OC)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 P2F "SYSTEMATIC NAME" ACDLabs 12.01 "5-(1,1-dioxido-1,2-thiazinan-2-yl)-N'-[(2S,3R)-3-hydroxy-4-{[2-(3-methoxyphenyl)propan-2-yl]amino}-1-phenylbutan-2-yl]-N,N-dipropylbenzene-1,3-dicarboxamide" P2F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2F "Create component" 2014-01-08 EBI P2F "Initial release" 2014-06-18 RCSB P2F "Modify descriptor" 2014-09-05 RCSB #