data_1F0 # _chem_comp.id 1F0 _chem_comp.name "[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H48 Cl2 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "RO5045337; RG7112" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-10 _chem_comp.pdbx_modified_date 2020-05-26 _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 727.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1F0 _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 4IPF _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 1F0 N1 N1 N 0 1 N N N 12.593 8.448 35.680 -1.392 0.321 0.734 N1 LIG 1 1F0 C5 C5 C 0 1 N N R 11.693 9.088 34.737 -1.009 -0.919 1.430 C5 LIG 2 1F0 C57 C57 C 0 1 N N N 10.648 8.109 34.173 -0.269 -0.601 2.731 C57 LIG 3 1F0 C51 C51 C 0 1 Y N N 12.519 9.725 33.633 -0.166 -1.791 0.537 C51 LIG 4 1F0 C4 C4 C 0 1 N N S 11.040 10.162 35.660 -2.364 -1.592 1.726 C4 LIG 5 1F0 C47 C47 C 0 1 N N N 9.715 9.646 36.222 -2.566 -1.748 3.234 C47 LIG 6 1F0 C41 C41 C 0 1 Y N N 10.803 11.463 34.943 -2.447 -2.932 1.042 C41 LIG 7 1F0 N3 N3 N 0 1 N N N 11.997 10.317 36.772 -3.356 -0.664 1.168 N3 LIG 8 1F0 C2 C2 C 0 1 N N N 12.817 9.323 36.800 -2.766 0.358 0.642 C2 LIG 9 1F0 C21 C21 C 0 1 Y N N 13.848 9.094 37.832 -3.500 1.468 -0.001 C21 LIG 10 1F0 C56 C56 C 0 1 Y N N 13.895 9.911 33.814 0.519 -2.868 1.069 C56 LIG 11 1F0 C55 C55 C 0 1 Y N N 14.651 10.585 32.847 1.292 -3.668 0.250 C55 LIG 12 1F0 C54 C54 C 0 1 Y N N 14.023 11.069 31.699 1.381 -3.392 -1.103 C54 LIG 13 1F0 CL5 CL5 CL 0 0 N N N 14.949 12.020 30.533 2.352 -4.398 -2.132 CL5 LIG 14 1F0 C53 C53 C 0 1 Y N N 12.664 10.823 31.476 0.695 -2.315 -1.635 C53 LIG 15 1F0 C52 C52 C 0 1 Y N N 11.913 10.151 32.443 -0.082 -1.518 -0.816 C52 LIG 16 1F0 C42 C42 C 0 1 Y N N 9.543 11.722 34.394 -1.949 -4.060 1.668 C42 LIG 17 1F0 C43 C43 C 0 1 Y N N 9.314 12.907 33.701 -2.025 -5.289 1.041 C43 LIG 18 1F0 C44 C44 C 0 1 Y N N 10.353 13.825 33.559 -2.601 -5.391 -0.213 C44 LIG 19 1F0 CL4 CL4 CL 0 0 N N N 10.088 15.305 32.647 -2.697 -6.935 -1.001 CL4 LIG 20 1F0 C45 C45 C 0 1 Y N N 11.608 13.583 34.122 -3.099 -4.263 -0.839 C45 LIG 21 1F0 C46 C46 C 0 1 Y N N 11.828 12.400 34.819 -3.027 -3.035 -0.209 C46 LIG 22 1F0 C10 C10 C 0 1 N N N 13.066 7.097 35.478 -0.544 1.262 0.272 C10 LIG 23 1F0 O10 O10 O 0 1 N N N 13.331 6.708 34.334 -0.954 2.145 -0.455 O10 LIG 24 1F0 N10 N10 N 0 1 N N N 13.241 6.247 36.580 0.758 1.222 0.615 N10 LIG 25 1F0 C14 C14 C 0 1 N N N 13.894 4.961 36.360 1.306 0.085 1.371 C14 LIG 26 1F0 C13 C13 C 0 1 N N N 14.773 4.636 37.554 2.550 -0.432 0.641 C13 LIG 27 1F0 N12 N12 N 0 1 N N N 13.986 4.650 38.811 3.486 0.680 0.428 N12 LIG 28 1F0 C12 C12 C 0 1 N N N 13.338 5.980 39.031 2.901 1.710 -0.442 C12 LIG 29 1F0 C11 C11 C 0 1 N N N 12.468 6.395 37.819 1.672 2.311 0.239 C11 LIG 30 1F0 C22 C22 C 0 1 Y N N 13.564 9.406 39.163 -4.312 1.223 -1.110 C22 LIG 31 1F0 C23 C23 C 0 1 Y N N 14.532 9.237 40.156 -4.994 2.263 -1.705 C23 LIG 32 1F0 C24 C24 C 0 1 Y N N 15.800 8.743 39.831 -4.877 3.550 -1.208 C24 LIG 33 1F0 C30 C30 C 0 1 N N N 16.824 8.563 40.922 -5.628 4.679 -1.867 C30 LIG 34 1F0 C33 C33 C 0 1 N N N 17.797 9.747 40.911 -6.501 5.386 -0.828 C33 LIG 35 1F0 C31 C31 C 0 1 N N N 17.604 7.264 40.697 -4.631 5.677 -2.459 C31 LIG 36 1F0 C25 C25 C 0 1 Y N N 16.109 8.427 38.504 -4.077 3.805 -0.112 C25 LIG 37 1F0 C26 C26 C 0 1 Y N N 15.127 8.612 37.519 -3.388 2.770 0.502 C26 LIG 38 1F0 O27 O27 O 0 1 N N N 15.422 8.340 36.211 -2.605 3.018 1.582 O27 LIG 39 1F0 C28 C28 C 0 1 N N N 16.739 7.881 35.949 -2.540 4.371 2.039 C28 LIG 40 1F0 C29 C29 C 0 1 N N N 16.882 7.542 34.459 -1.616 4.454 3.256 C29 LIG 41 1F0 C32 C32 C 0 1 N N N 16.117 8.501 42.279 -6.514 4.120 -2.982 C32 LIG 42 1F0 C16 C16 C 0 1 N N N 14.105 4.266 41.285 5.828 1.284 0.044 C16 LIG 43 1F0 C17 C17 C 0 1 N N N 15.068 3.786 42.382 7.158 0.781 -0.520 C17 LIG 44 1F0 S17 S17 S 0 1 N N N 14.470 4.217 43.996 8.420 2.070 -0.333 S17 LIG 45 1F0 C19 C19 C 0 1 N N N 15.569 3.418 45.143 9.881 1.271 -1.054 C19 LIG 46 1F0 O17 O17 O 0 1 N N N 13.138 3.656 44.163 8.061 3.177 -1.148 O17 LIG 47 1F0 O18 O18 O 0 1 N N N 14.594 5.666 44.158 8.655 2.276 1.053 O18 LIG 48 1F0 C15 C15 C 0 1 N N N 14.837 4.223 39.942 4.763 0.197 -0.114 C15 LIG 49 1F0 H1 H1 H 0 1 N N N 10.072 7.670 35.001 0.699 -1.101 2.730 H1 LIG 50 1F0 H2 H2 H 0 1 N N N 9.967 8.648 33.498 -0.122 0.476 2.811 H2 LIG 51 1F0 H3 H3 H 0 1 N N N 11.158 7.309 33.616 -0.858 -0.951 3.579 H3 LIG 52 1F0 H4 H4 H 0 1 N N N 9.267 10.414 36.870 -2.548 -0.766 3.707 H4 LIG 53 1F0 H5 H5 H 0 1 N N N 9.028 9.420 35.393 -3.527 -2.226 3.425 H5 LIG 54 1F0 H6 H6 H 0 1 N N N 9.896 8.732 36.807 -1.767 -2.365 3.646 H6 LIG 55 1F0 H10 H10 H 0 1 N N N 14.376 9.533 34.704 0.449 -3.083 2.125 H10 LIG 56 1F0 H11 H11 H 0 1 N N N 15.712 10.729 32.989 1.828 -4.509 0.666 H11 LIG 57 1F0 H12 H12 H 0 1 N N N 12.197 11.152 30.559 0.764 -2.099 -2.691 H12 LIG 58 1F0 H13 H13 H 0 1 N N N 10.864 9.959 32.274 -0.617 -0.677 -1.231 H13 LIG 59 1F0 H14 H14 H 0 1 N N N 8.747 11.001 34.508 -1.500 -3.980 2.647 H14 LIG 60 1F0 H15 H15 H 0 1 N N N 8.342 13.113 33.278 -1.636 -6.170 1.530 H15 LIG 61 1F0 H16 H16 H 0 1 N N N 12.401 14.309 34.017 -3.549 -4.342 -1.818 H16 LIG 62 1F0 H17 H17 H 0 1 N N N 12.793 12.207 35.264 -3.417 -2.154 -0.697 H17 LIG 63 1F0 H18 H18 H 0 1 N N N 13.132 4.177 36.240 1.579 0.410 2.375 H18 LIG 64 1F0 H19 H19 H 0 1 N N N 14.512 5.013 35.452 0.560 -0.708 1.431 H19 LIG 65 1F0 H20 H20 H 0 1 N N N 15.213 3.637 37.416 3.031 -1.202 1.243 H20 LIG 66 1F0 H21 H21 H 0 1 N N N 15.576 5.384 37.624 2.258 -0.851 -0.322 H21 LIG 67 1F0 H23 H23 H 0 1 N N N 14.120 6.738 39.185 3.637 2.493 -0.624 H23 LIG 68 1F0 H24 H24 H 0 1 N N N 12.701 5.923 39.926 2.605 1.260 -1.389 H24 LIG 69 1F0 H25 H25 H 0 1 N N N 12.159 7.444 37.934 1.169 2.990 -0.450 H25 LIG 70 1F0 H26 H26 H 0 1 N N N 11.576 5.753 37.772 1.981 2.855 1.132 H26 LIG 71 1F0 H27 H27 H 0 1 N N N 12.587 9.782 39.427 -4.405 0.221 -1.500 H27 LIG 72 1F0 H28 H28 H 0 1 N N N 14.300 9.489 41.180 -5.622 2.072 -2.563 H28 LIG 73 1F0 H29 H29 H 0 1 N N N 18.544 9.616 41.707 -5.870 5.784 -0.034 H29 LIG 74 1F0 H30 H30 H 0 1 N N N 18.305 9.795 39.936 -7.044 6.202 -1.305 H30 LIG 75 1F0 H31 H31 H 0 1 N N N 17.240 10.680 41.081 -7.211 4.674 -0.406 H31 LIG 76 1F0 H32 H32 H 0 1 N N N 18.349 7.140 41.497 -4.009 5.173 -3.199 H32 LIG 77 1F0 H33 H33 H 0 1 N N N 16.908 6.412 40.709 -5.174 6.493 -2.936 H33 LIG 78 1F0 H34 H34 H 0 1 N N N 18.115 7.307 39.724 -4.000 6.075 -1.665 H34 LIG 79 1F0 H35 H35 H 0 1 N N N 17.086 8.048 38.242 -3.991 4.812 0.271 H35 LIG 80 1F0 H36 H36 H 0 1 N N N 16.939 6.981 36.549 -2.150 5.005 1.242 H36 LIG 81 1F0 H37 H37 H 0 1 N N N 17.460 8.668 36.216 -3.538 4.709 2.317 H37 LIG 82 1F0 H38 H38 H 0 1 N N N 17.904 7.187 34.260 -2.006 3.820 4.052 H38 LIG 83 1F0 H39 H39 H 0 1 N N N 16.162 6.755 34.191 -0.618 4.116 2.978 H39 LIG 84 1F0 H40 H40 H 0 1 N N N 16.683 8.441 33.858 -1.566 5.486 3.604 H40 LIG 85 1F0 H41 H41 H 0 1 N N N 16.863 8.370 43.076 -7.262 3.454 -2.552 H41 LIG 86 1F0 H42 H42 H 0 1 N N N 15.563 9.436 42.446 -7.011 4.941 -3.497 H42 LIG 87 1F0 H43 H43 H 0 1 N N N 15.417 7.653 42.289 -5.899 3.565 -3.691 H43 LIG 88 1F0 H44 H44 H 0 1 N N N 13.783 5.296 41.499 5.949 1.523 1.101 H44 LIG 89 1F0 H45 H45 H 0 1 N N N 13.225 3.607 41.249 5.518 2.178 -0.498 H45 LIG 90 1F0 H46 H46 H 0 1 N N N 15.169 2.693 42.317 7.468 -0.113 0.021 H46 LIG 91 1F0 H47 H47 H 0 1 N N N 16.051 4.255 42.227 7.037 0.542 -1.577 H47 LIG 92 1F0 H48 H48 H 0 1 N N N 15.254 3.645 46.172 9.680 1.018 -2.094 H48 LIG 93 1F0 H49 H49 H 0 1 N N N 15.539 2.330 44.982 10.730 1.953 -1.003 H49 LIG 94 1F0 H50 H50 H 0 1 N N N 16.594 3.784 44.984 10.111 0.363 -0.496 H50 LIG 95 1F0 H51 H51 H 0 1 N N N 15.174 3.192 39.758 5.072 -0.696 0.428 H51 LIG 96 1F0 H52 H52 H 0 1 N N N 15.710 4.890 39.996 4.642 -0.042 -1.171 H52 LIG 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 1F0 CL5 C54 SING N N 1 1F0 C53 C54 DOUB Y N 2 1F0 C53 C52 SING Y N 3 1F0 C54 C55 SING Y N 4 1F0 C52 C51 DOUB Y N 5 1F0 CL4 C44 SING N N 6 1F0 C55 C56 DOUB Y N 7 1F0 C44 C43 DOUB Y N 8 1F0 C44 C45 SING Y N 9 1F0 C51 C56 SING Y N 10 1F0 C51 C5 SING N N 11 1F0 C43 C42 SING Y N 12 1F0 C45 C46 DOUB Y N 13 1F0 C57 C5 SING N N 14 1F0 O10 C10 DOUB N N 15 1F0 C42 C41 DOUB Y N 16 1F0 C29 C28 SING N N 17 1F0 C5 C4 SING N N 18 1F0 C5 N1 SING N N 19 1F0 C46 C41 SING Y N 20 1F0 C41 C4 SING N N 21 1F0 C10 N1 SING N N 22 1F0 C10 N10 SING N N 23 1F0 C4 C47 SING N N 24 1F0 C4 N3 SING N N 25 1F0 N1 C2 SING N N 26 1F0 C28 O27 SING N N 27 1F0 O27 C26 SING N N 28 1F0 C14 N10 SING N N 29 1F0 C14 C13 SING N N 30 1F0 N10 C11 SING N N 31 1F0 N3 C2 DOUB N N 32 1F0 C2 C21 SING N N 33 1F0 C26 C21 DOUB Y N 34 1F0 C26 C25 SING Y N 35 1F0 C13 N12 SING N N 36 1F0 C11 C12 SING N N 37 1F0 C21 C22 SING Y N 38 1F0 C25 C24 DOUB Y N 39 1F0 N12 C12 SING N N 40 1F0 N12 C15 SING N N 41 1F0 C22 C23 DOUB Y N 42 1F0 C24 C23 SING Y N 43 1F0 C24 C30 SING N N 44 1F0 C15 C16 SING N N 45 1F0 C31 C30 SING N N 46 1F0 C33 C30 SING N N 47 1F0 C30 C32 SING N N 48 1F0 C16 C17 SING N N 49 1F0 C17 S17 SING N N 50 1F0 S17 O18 DOUB N N 51 1F0 S17 O17 DOUB N N 52 1F0 S17 C19 SING N N 53 1F0 C57 H1 SING N N 54 1F0 C57 H2 SING N N 55 1F0 C57 H3 SING N N 56 1F0 C47 H4 SING N N 57 1F0 C47 H5 SING N N 58 1F0 C47 H6 SING N N 59 1F0 C56 H10 SING N N 60 1F0 C55 H11 SING N N 61 1F0 C53 H12 SING N N 62 1F0 C52 H13 SING N N 63 1F0 C42 H14 SING N N 64 1F0 C43 H15 SING N N 65 1F0 C45 H16 SING N N 66 1F0 C46 H17 SING N N 67 1F0 C14 H18 SING N N 68 1F0 C14 H19 SING N N 69 1F0 C13 H20 SING N N 70 1F0 C13 H21 SING N N 71 1F0 C12 H23 SING N N 72 1F0 C12 H24 SING N N 73 1F0 C11 H25 SING N N 74 1F0 C11 H26 SING N N 75 1F0 C22 H27 SING N N 76 1F0 C23 H28 SING N N 77 1F0 C33 H29 SING N N 78 1F0 C33 H30 SING N N 79 1F0 C33 H31 SING N N 80 1F0 C31 H32 SING N N 81 1F0 C31 H33 SING N N 82 1F0 C31 H34 SING N N 83 1F0 C25 H35 SING N N 84 1F0 C28 H36 SING N N 85 1F0 C28 H37 SING N N 86 1F0 C29 H38 SING N N 87 1F0 C29 H39 SING N N 88 1F0 C29 H40 SING N N 89 1F0 C32 H41 SING N N 90 1F0 C32 H42 SING N N 91 1F0 C32 H43 SING N N 92 1F0 C16 H44 SING N N 93 1F0 C16 H45 SING N N 94 1F0 C17 H46 SING N N 95 1F0 C17 H47 SING N N 96 1F0 C19 H48 SING N N 97 1F0 C19 H49 SING N N 98 1F0 C19 H50 SING N N 99 1F0 C15 H51 SING N N 100 1F0 C15 H52 SING N N 101 # 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 1F0 SMILES ACDLabs 12.01 "O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C" 1F0 InChI InChI 1.03 "InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1" 1F0 InChIKey InChI 1.03 QBGKPEROWUKSBK-QPPIDDCLSA-N 1F0 SMILES_CANONICAL CACTVS 3.370 "CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C" 1F0 SMILES CACTVS 3.370 "CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C" 1F0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C" 1F0 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C" # 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 1F0 "SYSTEMATIC NAME" ACDLabs 12.01 "[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone" 1F0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]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 1F0 "Create component" 2013-01-10 RCSB 1F0 "Initial release" 2013-02-15 RCSB 1F0 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 1F0 RO5045337 ? ? 2 1F0 RG7112 ? ? #