data_3OX # _chem_comp.id 3OX _chem_comp.name "(2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H48 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-21 _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 692.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OX _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 3OWN _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 3OX N1 N1 N 0 1 N N N -9.939 -27.878 -36.241 -1.081 -0.030 -2.823 N1 3OX 1 3OX C2 C2 C 0 1 N N S -10.556 -28.391 -37.462 -0.967 1.146 -1.964 C2 3OX 2 3OX C3 C3 C 0 1 N N S -9.602 -29.180 -38.360 -2.368 1.592 -1.533 C3 3OX 3 3OX C4 C4 C 0 1 N N N -9.140 -30.454 -37.614 -3.050 0.458 -0.765 C4 3OX 4 3OX C5 C5 C 0 1 N N S -8.702 -31.613 -38.513 -4.376 0.958 -0.190 C5 3OX 5 3OX C6 C6 C 0 1 N N N -9.972 -32.306 -38.935 -4.967 -0.101 0.705 C6 3OX 6 3OX C7 C7 C 0 1 N N N -11.164 -27.152 -38.174 -0.297 2.278 -2.746 C7 3OX 7 3OX O8 O8 O 0 1 N N N -8.464 -28.401 -38.747 -3.141 1.916 -2.690 O8 3OX 8 3OX C9 C9 C 0 1 N N N -7.737 -32.563 -37.766 -5.347 1.259 -1.333 C9 3OX 9 3OX C10 C10 C 0 1 N N N -6.413 -31.891 -37.387 -5.586 -0.014 -2.148 C10 3OX 10 3OX C11 C11 C 0 1 N N N -7.472 -33.828 -38.593 -6.676 1.753 -0.757 C11 3OX 11 3OX O12 O12 O 0 1 N N N -10.713 -32.753 -38.079 -4.497 -1.219 0.714 O12 3OX 12 3OX O13 O13 O 0 1 N N N -12.027 -26.402 -37.328 -0.358 3.488 -1.990 O13 3OX 13 3OX C14 C14 C 0 1 N N N -11.435 -33.029 -40.817 -6.515 -0.798 2.453 C14 3OX 14 3OX C15 C15 C 0 1 N N N -11.068 -34.303 -41.562 -7.704 -0.214 3.220 C15 3OX 15 3OX C16 C16 C 0 1 N N N -12.372 -34.865 -42.145 -8.302 -1.290 4.128 C16 3OX 16 3OX C17 C17 C 0 1 N N N -10.021 -34.077 -42.656 -7.232 0.966 4.070 C17 3OX 17 3OX N18 N18 N 0 1 N N N -10.246 -32.399 -40.231 -6.017 0.194 1.497 N18 3OX 18 3OX C19 C19 C 0 1 Y N N -9.531 -27.695 -33.901 0.275 -1.674 -1.548 C19 3OX 19 3OX C20 C20 C 0 1 Y N N -8.690 -28.197 -32.914 0.370 -3.012 -1.141 C20 3OX 20 3OX C21 C21 C 0 1 Y N N -8.263 -27.339 -31.886 1.446 -3.432 -0.376 C21 3OX 21 3OX C22 C22 C 0 1 Y N N -8.682 -26.007 -31.833 2.435 -2.530 -0.004 C22 3OX 22 3OX C23 C23 C 0 1 Y N N -9.571 -25.525 -32.784 2.341 -1.199 -0.389 C23 3OX 23 3OX C24 C24 C 0 1 Y N N -9.988 -26.380 -33.801 1.262 -0.771 -1.169 C24 3OX 24 3OX C25 C25 C 0 1 N N N -10.102 -28.456 -35.044 -0.871 -1.273 -2.385 C25 3OX 25 3OX C26 C26 C 0 1 N N N -10.052 -24.099 -32.806 3.374 -0.207 0.002 C26 3OX 26 3OX N27 N27 N 0 1 N N N -7.344 -27.843 -30.930 1.535 -4.767 0.027 N27 3OX 27 3OX C28 C28 C 0 1 N N N -7.820 -28.943 -30.086 0.401 -5.405 0.699 C28 3OX 28 3OX S29 S29 S 0 1 N N N -5.870 -27.368 -30.942 2.921 -5.627 -0.255 S29 3OX 29 3OX C30 C30 C 0 1 N N N -5.779 -25.837 -31.416 3.867 -5.479 1.286 C30 3OX 30 3OX O31 O31 O 0 1 N N N -9.305 -23.168 -32.588 4.516 -0.527 0.249 O31 3OX 31 3OX O32 O32 O 0 1 N N N -10.739 -29.499 -34.856 -1.683 -2.136 -2.700 O32 3OX 32 3OX O33 O33 O 0 1 N N N -5.138 -28.171 -31.931 2.474 -6.963 -0.439 O33 3OX 33 3OX O34 O34 O 0 1 N N N -5.246 -27.551 -29.656 3.566 -4.919 -1.305 O34 3OX 34 3OX N35 N35 N 0 1 N N N -11.325 -23.947 -33.081 2.926 1.089 0.113 N35 3OX 35 3OX C36 C36 C 0 1 N N R -12.191 -22.820 -33.385 3.971 2.126 0.333 C36 3OX 36 3OX C37 C37 C 0 1 Y N N -13.036 -23.242 -34.525 3.386 3.425 -0.173 C37 3OX 37 3OX C38 C38 C 0 1 Y N N -13.062 -24.378 -36.664 1.740 4.544 -1.511 C38 3OX 38 3OX C39 C39 C 0 1 Y N N -14.463 -24.255 -36.668 2.250 5.767 -1.116 C39 3OX 39 3OX C40 C40 C 0 1 Y N N -15.142 -23.662 -35.599 3.332 5.815 -0.256 C40 3OX 40 3OX C41 C41 C 0 1 Y N N -14.423 -23.170 -34.506 3.903 4.643 0.209 C41 3OX 41 3OX C42 C42 C 0 1 Y N N -12.353 -23.887 -35.565 2.313 3.376 -1.046 C42 3OX 42 3OX C43 C43 C 0 1 N N N -12.377 -25.082 -37.813 0.557 4.490 -2.444 C43 3OX 43 3OX C44 C44 C 0 1 Y N N -12.973 -22.323 -32.203 4.280 2.233 1.805 C44 3OX 44 3OX C45 C45 C 0 1 Y N N -13.427 -23.185 -31.193 3.258 2.155 2.733 C45 3OX 45 3OX C46 C46 C 0 1 Y N N -14.128 -22.698 -30.094 3.541 2.253 4.083 C46 3OX 46 3OX C47 C47 C 0 1 Y N N -14.377 -21.324 -29.994 4.846 2.427 4.504 C47 3OX 47 3OX C48 C48 C 0 1 Y N N -13.918 -20.461 -30.981 5.868 2.504 3.576 C48 3OX 48 3OX C49 C49 C 0 1 Y N N -13.220 -20.951 -32.081 5.585 2.402 2.227 C49 3OX 49 3OX HN1 HN1 H 0 1 N N N -9.369 -27.058 -36.302 -1.369 0.110 -3.742 HN1 3OX 50 3OX H2 H2 H 0 1 N N N -11.326 -29.136 -37.215 -0.379 0.910 -1.081 H2 3OX 51 3OX H3 H3 H 0 1 N N N -10.142 -29.452 -39.279 -2.288 2.469 -0.891 H3 3OX 52 3OX H4 H4 H 0 1 N N N -8.281 -30.178 -36.985 -3.239 -0.377 -1.441 H4 3OX 53 3OX H4A H4A H 0 1 N N N -9.985 -30.807 -37.004 -2.402 0.128 0.047 H4A 3OX 54 3OX H5 H5 H 0 1 N N N -8.141 -31.261 -39.391 -4.202 1.866 0.388 H5 3OX 55 3OX H7 H7 H 0 1 N N N -10.341 -26.498 -38.498 0.745 2.019 -2.937 H7 3OX 56 3OX H7A H7A H 0 1 N N N -11.744 -27.500 -39.042 -0.813 2.418 -3.696 H7A 3OX 57 3OX HO8 HO8 H 0 1 N N N -7.896 -28.923 -39.302 -3.316 1.162 -3.270 HO8 3OX 58 3OX H9 H9 H 0 1 N N N -8.238 -32.840 -36.826 -4.923 2.029 -1.977 H9 3OX 59 3OX H10 H10 H 0 1 N N N -5.772 -32.614 -36.861 -6.086 -0.756 -1.525 H10 3OX 60 3OX H10A H10A H 0 0 N N N -5.904 -31.545 -38.298 -6.212 0.219 -3.009 H10A 3OX 61 3OX H10B H10B H 0 0 N N N -6.613 -31.032 -36.730 -4.630 -0.410 -2.490 H10B 3OX 62 3OX H11 H11 H 0 1 N N N -6.785 -34.488 -38.044 -6.500 2.634 -0.140 H11 3OX 63 3OX H11A H11A H 0 0 N N N -8.421 -34.354 -38.772 -7.353 2.009 -1.572 H11A 3OX 64 3OX H11B H11B H 0 0 N N N -7.020 -33.548 -39.556 -7.123 0.966 -0.148 H11B 3OX 65 3OX H14 H14 H 0 1 N N N -11.901 -32.325 -41.522 -5.722 -1.057 3.154 H14 3OX 66 3OX H14A H14A H 0 0 N N N -12.141 -33.278 -40.011 -6.833 -1.692 1.916 H14A 3OX 67 3OX H15 H15 H 0 1 N N N -10.600 -35.015 -40.867 -8.460 0.126 2.513 H15 3OX 68 3OX H16 H16 H 0 1 N N N -12.158 -35.792 -42.697 -7.545 -1.631 4.835 H16 3OX 69 3OX H16A H16A H 0 0 N N N -13.077 -35.079 -41.328 -9.149 -0.875 4.675 H16A 3OX 70 3OX H16B H16B H 0 0 N N N -12.816 -34.126 -42.828 -8.639 -2.132 3.522 H16B 3OX 71 3OX H17 H17 H 0 1 N N N -9.800 -35.032 -43.155 -6.475 0.626 4.777 H17 3OX 72 3OX H17A H17A H 0 0 N N N -10.410 -33.360 -43.393 -6.806 1.733 3.423 H17A 3OX 73 3OX H17B H17B H 0 0 N N N -9.101 -33.677 -42.205 -8.078 1.382 4.617 H17B 3OX 74 3OX HN18 HN18 H 0 0 N N N -9.582 -32.004 -40.865 -6.443 1.063 1.433 HN18 3OX 75 3OX H20 H20 H 0 1 N N N -8.370 -29.228 -32.937 -0.400 -3.714 -1.426 H20 3OX 76 3OX H22 H22 H 0 1 N N N -8.315 -25.354 -31.054 3.273 -2.864 0.590 H22 3OX 77 3OX H24 H24 H 0 1 N N N -10.688 -26.013 -34.537 1.216 0.258 -1.491 H24 3OX 78 3OX H28 H28 H 0 1 N N N -7.023 -29.244 -29.391 -0.252 -5.863 -0.044 H28 3OX 79 3OX H28A H28A H 0 0 N N N -8.699 -28.612 -29.514 0.767 -6.172 1.382 H28A 3OX 80 3OX H28B H28B H 0 0 N N N -8.096 -29.799 -30.720 -0.158 -4.656 1.260 H28B 3OX 81 3OX H30 H30 H 0 1 N N N -4.727 -25.515 -31.419 3.288 -5.899 2.109 H30 3OX 82 3OX H30A H30A H 0 0 N N N -6.194 -25.742 -32.430 4.807 -6.023 1.189 H30A 3OX 83 3OX H30B H30B H 0 0 N N N -6.354 -25.204 -30.724 4.074 -4.428 1.486 H30B 3OX 84 3OX HN35 HN35 H 0 0 N N N -11.819 -24.816 -33.082 1.981 1.310 0.055 HN35 3OX 85 3OX H36 H36 H 0 1 N N N -11.592 -21.939 -33.658 4.872 1.880 -0.225 H36 3OX 86 3OX H39 H39 H 0 1 N N N -15.025 -24.625 -37.513 1.802 6.680 -1.478 H39 3OX 87 3OX H40 H40 H 0 1 N N N -16.219 -23.584 -35.618 3.729 6.770 0.055 H40 3OX 88 3OX H41 H41 H 0 1 N N N -14.938 -22.740 -33.660 4.760 4.703 0.864 H41 3OX 89 3OX H42 H42 H 0 1 N N N -11.280 -24.004 -35.517 1.928 2.423 -1.376 H42 3OX 90 3OX H43 H43 H 0 1 N N N -11.476 -24.532 -38.121 0.897 4.245 -3.449 H43 3OX 91 3OX H43A H43A H 0 0 N N N -13.051 -25.155 -38.679 0.058 5.460 -2.455 H43A 3OX 92 3OX H45 H45 H 0 1 N N N -13.229 -24.244 -31.270 2.239 2.019 2.404 H45 3OX 93 3OX H46 H46 H 0 1 N N N -14.476 -23.373 -29.326 2.743 2.193 4.808 H46 3OX 94 3OX H47 H47 H 0 1 N N N -14.926 -20.935 -29.149 5.067 2.504 5.559 H47 3OX 95 3OX H48 H48 H 0 1 N N N -14.104 -19.401 -30.894 6.887 2.641 3.906 H48 3OX 96 3OX H49 H49 H 0 1 N N N -12.868 -20.271 -32.842 6.384 2.458 1.502 H49 3OX 97 # 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 3OX C2 N1 SING N N 1 3OX N1 C25 SING N N 2 3OX N1 HN1 SING N N 3 3OX C3 C2 SING N N 4 3OX C7 C2 SING N N 5 3OX C2 H2 SING N N 6 3OX O8 C3 SING N N 7 3OX C3 C4 SING N N 8 3OX C3 H3 SING N N 9 3OX C5 C4 SING N N 10 3OX C4 H4 SING N N 11 3OX C4 H4A SING N N 12 3OX C6 C5 SING N N 13 3OX C5 C9 SING N N 14 3OX C5 H5 SING N N 15 3OX N18 C6 SING N N 16 3OX C6 O12 DOUB N N 17 3OX C7 O13 SING N N 18 3OX C7 H7 SING N N 19 3OX C7 H7A SING N N 20 3OX O8 HO8 SING N N 21 3OX C11 C9 SING N N 22 3OX C9 C10 SING N N 23 3OX C9 H9 SING N N 24 3OX C10 H10 SING N N 25 3OX C10 H10A SING N N 26 3OX C10 H10B SING N N 27 3OX C11 H11 SING N N 28 3OX C11 H11A SING N N 29 3OX C11 H11B SING N N 30 3OX C43 O13 SING N N 31 3OX C15 C14 SING N N 32 3OX C14 N18 SING N N 33 3OX C14 H14 SING N N 34 3OX C14 H14A SING N N 35 3OX C17 C15 SING N N 36 3OX C16 C15 SING N N 37 3OX C15 H15 SING N N 38 3OX C16 H16 SING N N 39 3OX C16 H16A SING N N 40 3OX C16 H16B SING N N 41 3OX C17 H17 SING N N 42 3OX C17 H17A SING N N 43 3OX C17 H17B SING N N 44 3OX N18 HN18 SING N N 45 3OX C25 C19 SING N N 46 3OX C19 C24 DOUB Y N 47 3OX C19 C20 SING Y N 48 3OX C20 C21 DOUB Y N 49 3OX C20 H20 SING N N 50 3OX C21 C22 SING Y N 51 3OX C21 N27 SING N N 52 3OX C23 C22 DOUB Y N 53 3OX C22 H22 SING N N 54 3OX C24 C23 SING Y N 55 3OX C26 C23 SING N N 56 3OX C24 H24 SING N N 57 3OX C25 O32 DOUB N N 58 3OX N35 C26 SING N N 59 3OX C26 O31 DOUB N N 60 3OX S29 N27 SING N N 61 3OX N27 C28 SING N N 62 3OX C28 H28 SING N N 63 3OX C28 H28A SING N N 64 3OX C28 H28B SING N N 65 3OX O33 S29 DOUB N N 66 3OX C30 S29 SING N N 67 3OX S29 O34 DOUB N N 68 3OX C30 H30 SING N N 69 3OX C30 H30A SING N N 70 3OX C30 H30B SING N N 71 3OX C36 N35 SING N N 72 3OX N35 HN35 SING N N 73 3OX C37 C36 SING N N 74 3OX C36 C44 SING N N 75 3OX C36 H36 SING N N 76 3OX C42 C37 DOUB Y N 77 3OX C37 C41 SING Y N 78 3OX C43 C38 SING N N 79 3OX C39 C38 DOUB Y N 80 3OX C38 C42 SING Y N 81 3OX C39 C40 SING Y N 82 3OX C39 H39 SING N N 83 3OX C40 C41 DOUB Y N 84 3OX C40 H40 SING N N 85 3OX C41 H41 SING N N 86 3OX C42 H42 SING N N 87 3OX C43 H43 SING N N 88 3OX C43 H43A SING N N 89 3OX C44 C49 DOUB Y N 90 3OX C44 C45 SING Y N 91 3OX C45 C46 DOUB Y N 92 3OX C45 H45 SING N N 93 3OX C46 C47 SING Y N 94 3OX C46 H46 SING N N 95 3OX C48 C47 DOUB Y N 96 3OX C47 H47 SING N N 97 3OX C49 C48 SING Y N 98 3OX C48 H48 SING N N 99 3OX C49 H49 SING N N 100 # 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 3OX SMILES ACDLabs 12.01 "O=C(NCC(C)C)C(C(C)C)CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccccc2)c3cccc(c3)COC4)N(C)S(=O)(=O)C" 3OX SMILES_CANONICAL CACTVS 3.370 "CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C" 3OX SMILES CACTVS 3.370 "CC(C)CNC(=O)[CH](C[CH](O)[CH]1COCc2cccc(c2)[CH](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C" 3OX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)CNC(=O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N1)c4ccccc4)O)C(C)C" 3OX SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CNC(=O)C(CC(C1COCc2cccc(c2)C(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N1)c4ccccc4)O)C(C)C" 3OX InChI InChI 1.03 ;InChI=1S/C37H48N4O7S/c1-23(2)20-38-37(45)31(24(3)4)19-33(42)32-22-48-21-25-11-10-14-27(15-25)34(26-12-8-7-9-13-26)40-36(44)29-16-28(35(43)39-32)17-30(18-29)41(5)49(6,46)47/h7-18,23-24,31-34,42H,19-22H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t31-,32-,33-,34+/m0/s1 ; 3OX InChIKey InChI 1.03 NUOROLSRIMMSEX-GZXHTMMISA-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 3OX "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-4-hydroxy-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)-2-(propan-2-yl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3OX "Create component" 2010-09-21 RCSB 3OX "Modify aromatic_flag" 2011-06-04 RCSB 3OX "Modify descriptor" 2011-06-04 RCSB #