data_0Q5 # _chem_comp.id 0Q5 _chem_comp.name "4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H44 N4 O5 S Si" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-09 _chem_comp.pdbx_modified_date 2012-06-01 _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 672.909 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0Q5 _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 4EHR _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 0Q5 O4 O4 O 0 1 N N N 12.208 29.575 10.347 -1.957 1.170 2.372 O4 0Q5 1 0Q5 C27 C27 C 0 1 N N N 13.151 29.484 9.586 -1.466 1.254 1.263 C27 0Q5 2 0Q5 N3 N3 N 0 1 N N N 13.611 28.300 9.128 -1.580 2.399 0.561 N3 0Q5 3 0Q5 C36 C36 C 0 1 N N N 14.990 28.195 8.675 -2.380 3.528 1.062 C36 0Q5 4 0Q5 C35 C35 C 0 1 N N N 14.988 27.942 7.189 -1.432 4.700 1.314 C35 0Q5 5 0Q5 C30 C30 C 0 1 Y N N 14.128 26.754 6.861 -0.513 4.908 0.140 C30 0Q5 6 0Q5 C31 C31 C 0 1 Y N N 14.296 26.099 5.640 0.098 6.150 0.012 C31 0Q5 7 0Q5 C32 C32 C 0 1 Y N N 13.418 25.105 5.243 0.958 6.404 -1.036 C32 0Q5 8 0Q5 C33 C33 C 0 1 Y N N 12.377 24.733 6.069 1.219 5.416 -1.967 C33 0Q5 9 0Q5 C34 C34 C 0 1 Y N N 12.209 25.352 7.301 0.611 4.183 -1.844 C34 0Q5 10 0Q5 C29 C29 C 0 1 Y N N 13.070 26.364 7.716 -0.260 3.928 -0.794 C29 0Q5 11 0Q5 C28 C28 C 0 1 N N N 12.856 27.037 9.066 -0.906 2.572 -0.731 C28 0Q5 12 0Q5 C C C 0 1 Y N N 13.669 30.745 8.936 -0.741 0.105 0.688 C 0Q5 13 0Q5 C5 C5 C 0 1 Y N N 12.913 31.469 7.991 -1.395 -1.131 0.518 C5 0Q5 14 0Q5 C6 C6 C 0 1 Y N N 11.563 31.064 7.571 -2.811 -1.282 0.921 C6 0Q5 15 0Q5 C8 C8 C 0 1 Y N N 11.228 30.173 6.580 -3.914 -1.061 0.127 C8 0Q5 16 0Q5 C9 C9 C 0 1 N N N 12.127 29.470 5.615 -3.903 -0.620 -1.314 C9 0Q5 17 0Q5 C10 C10 C 0 1 N N N 11.829 29.673 4.145 -3.879 -1.850 -2.224 C10 0Q5 18 0Q5 C11 C11 C 0 1 N N N 12.797 28.897 3.282 -3.991 -1.406 -3.684 C11 0Q5 19 0Q5 C12 C12 C 0 1 N N N 12.608 29.125 1.836 -3.967 -2.636 -4.593 C12 0Q5 20 0Q5 N1 N1 N 0 1 Y N N 9.829 29.981 6.683 -5.007 -1.311 0.877 N1 0Q5 21 0Q5 C13 C13 C 0 1 Y N N 8.973 29.022 6.058 -6.338 -1.207 0.448 C13 0Q5 22 0Q5 C18 C18 C 0 1 Y N N 7.926 29.444 5.242 -6.748 -0.099 -0.281 C18 0Q5 23 0Q5 C17 C17 C 0 1 Y N N 7.154 28.501 4.570 -8.059 -0.001 -0.706 C17 0Q5 24 0Q5 C16 C16 C 0 1 Y N N 7.422 27.151 4.706 -8.961 -1.005 -0.407 C16 0Q5 25 0Q5 C15 C15 C 0 1 Y N N 8.464 26.731 5.516 -8.555 -2.110 0.319 C15 0Q5 26 0Q5 C14 C14 C 0 1 Y N N 9.234 27.656 6.206 -7.246 -2.213 0.747 C14 0Q5 27 0Q5 N N N 0 1 Y N N 9.318 30.781 7.691 -4.586 -1.694 2.155 N 0Q5 28 0Q5 C7 C7 C 0 1 Y N N 10.336 31.418 8.221 -3.281 -1.686 2.189 C7 0Q5 29 0Q5 C19 C19 C 0 1 N N N 10.155 32.403 9.331 -2.425 -2.041 3.378 C19 0Q5 30 0Q5 O O O 0 1 N N N 9.718 33.575 8.664 -2.177 -0.867 4.154 O 0Q5 31 0Q5 C4 C4 C 0 1 Y N N 13.458 32.622 7.424 -0.706 -2.212 -0.032 C4 0Q5 32 0Q5 C3 C3 C 0 1 Y N N 14.731 33.050 7.770 0.610 -2.074 -0.408 C3 0Q5 33 0Q5 C2 C2 C 0 1 Y N N 15.487 32.342 8.704 1.267 -0.850 -0.242 C2 0Q5 34 0Q5 C1 C1 C 0 1 Y N N 14.950 31.197 9.282 0.590 0.239 0.305 C1 0Q5 35 0Q5 C20 C20 C 0 1 N N N 16.818 32.833 9.173 2.680 -0.711 -0.648 C20 0Q5 36 0Q5 O1 O1 O 0 1 N N N 17.670 32.073 9.645 3.252 0.353 -0.504 O1 0Q5 37 0Q5 N2 N2 N 0 1 N N N 17.005 34.205 9.139 3.336 -1.762 -1.177 N2 0Q5 38 0Q5 S S S 0 1 N N N 18.439 34.822 9.637 4.920 -1.607 -1.633 S 0Q5 39 0Q5 O2 O2 O 0 1 N N N 18.312 36.248 9.622 5.261 -2.882 -2.158 O2 0Q5 40 0Q5 O3 O3 O 0 1 N N N 18.823 34.166 10.848 4.937 -0.447 -2.454 O3 0Q5 41 0Q5 C21 C21 C 0 1 N N N 19.448 34.326 8.324 5.809 -1.300 -0.081 C21 0Q5 42 0Q5 C22 C22 C 0 1 N N N 20.900 34.707 8.604 7.302 -1.137 -0.372 C22 0Q5 43 0Q5 SI1 SI1 SI 0 0 N N N 22.108 34.245 7.221 8.214 -0.822 1.221 SI1 0Q5 44 0Q5 C26 C26 C 0 1 N N N 21.567 35.035 5.595 10.032 -0.623 0.867 C26 0Q5 45 0Q5 C25 C25 C 0 1 N N N 22.176 32.370 7.023 7.562 0.733 2.014 C25 0Q5 46 0Q5 C24 C24 C 0 1 N N N 23.822 34.885 7.697 7.961 -2.261 2.377 C24 0Q5 47 0Q5 H1 H1 H 0 1 N N N 15.488 27.362 9.192 -3.126 3.811 0.319 H1 0Q5 48 0Q5 H2 H2 H 0 1 N N N 15.524 29.132 8.891 -2.874 3.246 1.992 H2 0Q5 49 0Q5 H3 H3 H 0 1 N N N 16.017 27.748 6.853 -2.017 5.606 1.477 H3 0Q5 50 0Q5 H4 H4 H 0 1 N N N 14.594 28.829 6.671 -0.836 4.494 2.203 H4 0Q5 51 0Q5 H5 H5 H 0 1 N N N 15.120 26.371 4.998 -0.103 6.923 0.738 H5 0Q5 52 0Q5 H6 H6 H 0 1 N N N 13.548 24.621 4.287 1.427 7.372 -1.129 H6 0Q5 53 0Q5 H7 H7 H 0 1 N N N 11.692 23.959 5.757 1.894 5.608 -2.788 H7 0Q5 54 0Q5 H8 H8 H 0 1 N N N 11.399 25.044 7.946 0.814 3.411 -2.572 H8 0Q5 55 0Q5 H9 H9 H 0 1 N N N 11.785 27.247 9.202 -0.145 1.801 -0.852 H9 0Q5 56 0Q5 H10 H10 H 0 1 N N N 13.203 26.366 9.866 -1.642 2.483 -1.530 H10 0Q5 57 0Q5 H11 H11 H 0 1 N N N 12.063 28.392 5.823 -4.797 -0.032 -1.521 H11 0Q5 58 0Q5 H12 H12 H 0 1 N N N 13.154 29.819 5.799 -3.017 -0.012 -1.501 H12 0Q5 59 0Q5 H13 H13 H 0 1 N N N 11.913 30.743 3.906 -2.944 -2.391 -2.079 H13 0Q5 60 0Q5 H14 H14 H 0 1 N N N 10.805 29.329 3.935 -4.718 -2.501 -1.976 H14 0Q5 61 0Q5 H15 H15 H 0 1 N N N 12.663 27.824 3.486 -4.926 -0.865 -3.829 H15 0Q5 62 0Q5 H16 H16 H 0 1 N N N 13.821 29.196 3.551 -3.152 -0.755 -3.931 H16 0Q5 63 0Q5 H17 H17 H 0 1 N N N 13.343 28.532 1.272 -3.032 -3.178 -4.449 H17 0Q5 64 0Q5 H18 H18 H 0 1 N N N 11.591 28.821 1.547 -4.806 -3.287 -4.346 H18 0Q5 65 0Q5 H19 H19 H 0 1 N N N 12.749 30.193 1.612 -4.047 -2.321 -5.634 H19 0Q5 66 0Q5 H20 H20 H 0 1 N N N 7.714 30.497 5.131 -6.044 0.686 -0.514 H20 0Q5 67 0Q5 H21 H21 H 0 1 N N N 6.340 28.825 3.938 -8.379 0.861 -1.273 H21 0Q5 68 0Q5 H22 H22 H 0 1 N N N 6.819 26.425 4.181 -9.985 -0.927 -0.741 H22 0Q5 69 0Q5 H23 H23 H 0 1 N N N 8.678 25.677 5.611 -9.262 -2.892 0.552 H23 0Q5 70 0Q5 H24 H24 H 0 1 N N N 10.031 27.323 6.854 -6.928 -3.079 1.310 H24 0Q5 71 0Q5 H25 H25 H 0 1 N N N 9.398 32.053 10.048 -2.942 -2.779 3.990 H25 0Q5 72 0Q5 H26 H26 H 0 1 N N N 11.104 32.581 9.858 -1.477 -2.454 3.033 H26 0Q5 73 0Q5 H27 H27 H 0 1 N N N 9.575 34.267 9.299 -1.631 -1.021 4.937 H27 0Q5 74 0Q5 H28 H28 H 0 1 N N N 12.881 33.188 6.707 -1.207 -3.160 -0.162 H28 0Q5 75 0Q5 H29 H29 H 0 1 N N N 15.140 33.939 7.313 1.138 -2.915 -0.833 H29 0Q5 76 0Q5 H30 H30 H 0 1 N N N 15.529 30.647 10.009 1.097 1.185 0.428 H30 0Q5 77 0Q5 H31 H31 H 0 1 N N N 16.277 34.809 8.816 2.879 -2.611 -1.292 H31 0Q5 78 0Q5 H32 H32 H 0 1 N N N 19.113 34.822 7.401 5.427 -0.390 0.383 H32 0Q5 79 0Q5 H33 H33 H 0 1 N N N 19.375 33.235 8.201 5.660 -2.142 0.595 H33 0Q5 80 0Q5 H34 H34 H 0 1 N N N 21.219 34.196 9.525 7.683 -2.046 -0.836 H34 0Q5 81 0Q5 H35 H35 H 0 1 N N N 20.948 35.796 8.753 7.450 -0.294 -1.048 H35 0Q5 82 0Q5 H36 H36 H 0 1 N N N 21.528 36.128 5.713 10.414 -1.532 0.403 H36 0Q5 83 0Q5 H37 H37 H 0 1 N N N 22.287 34.777 4.805 10.181 0.220 0.191 H37 0Q5 84 0Q5 H38 H38 H 0 1 N N N 20.570 34.660 5.319 10.566 -0.438 1.799 H38 0Q5 85 0Q5 H39 H39 H 0 1 N N N 22.492 31.912 7.972 8.096 0.918 2.946 H39 0Q5 86 0Q5 H40 H40 H 0 1 N N N 21.179 31.994 6.748 7.710 1.575 1.337 H40 0Q5 87 0Q5 H41 H41 H 0 1 N N N 22.897 32.111 6.233 6.498 0.617 2.221 H41 0Q5 88 0Q5 H42 H42 H 0 1 N N N 24.136 34.424 8.645 8.342 -3.171 1.913 H42 0Q5 89 0Q5 H43 H43 H 0 1 N N N 24.542 34.626 6.907 8.495 -2.076 3.309 H43 0Q5 90 0Q5 H44 H44 H 0 1 N N N 23.785 35.978 7.816 6.897 -2.377 2.584 H44 0Q5 91 # 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 0Q5 C12 C11 SING N N 1 0Q5 C11 C10 SING N N 2 0Q5 C10 C9 SING N N 3 0Q5 C17 C16 DOUB Y N 4 0Q5 C17 C18 SING Y N 5 0Q5 C16 C15 SING Y N 6 0Q5 C18 C13 DOUB Y N 7 0Q5 C32 C31 DOUB Y N 8 0Q5 C32 C33 SING Y N 9 0Q5 C15 C14 DOUB Y N 10 0Q5 C26 SI1 SING N N 11 0Q5 C9 C8 SING N N 12 0Q5 C31 C30 SING Y N 13 0Q5 C13 C14 SING Y N 14 0Q5 C13 N1 SING N N 15 0Q5 C33 C34 DOUB Y N 16 0Q5 C8 N1 SING Y N 17 0Q5 C8 C6 DOUB Y N 18 0Q5 N1 N SING Y N 19 0Q5 C30 C35 SING N N 20 0Q5 C30 C29 DOUB Y N 21 0Q5 C25 SI1 SING N N 22 0Q5 C35 C36 SING N N 23 0Q5 SI1 C24 SING N N 24 0Q5 SI1 C22 SING N N 25 0Q5 C34 C29 SING Y N 26 0Q5 C4 C3 DOUB Y N 27 0Q5 C4 C5 SING Y N 28 0Q5 C6 C5 SING N N 29 0Q5 C6 C7 SING Y N 30 0Q5 N C7 DOUB Y N 31 0Q5 C29 C28 SING N N 32 0Q5 C3 C2 SING Y N 33 0Q5 C5 C DOUB Y N 34 0Q5 C7 C19 SING N N 35 0Q5 C21 C22 SING N N 36 0Q5 C21 S SING N N 37 0Q5 O C19 SING N N 38 0Q5 C36 N3 SING N N 39 0Q5 C2 C20 SING N N 40 0Q5 C2 C1 DOUB Y N 41 0Q5 C C1 SING Y N 42 0Q5 C C27 SING N N 43 0Q5 C28 N3 SING N N 44 0Q5 N3 C27 SING N N 45 0Q5 N2 C20 SING N N 46 0Q5 N2 S SING N N 47 0Q5 C20 O1 DOUB N N 48 0Q5 C27 O4 DOUB N N 49 0Q5 O2 S DOUB N N 50 0Q5 S O3 DOUB N N 51 0Q5 C36 H1 SING N N 52 0Q5 C36 H2 SING N N 53 0Q5 C35 H3 SING N N 54 0Q5 C35 H4 SING N N 55 0Q5 C31 H5 SING N N 56 0Q5 C32 H6 SING N N 57 0Q5 C33 H7 SING N N 58 0Q5 C34 H8 SING N N 59 0Q5 C28 H9 SING N N 60 0Q5 C28 H10 SING N N 61 0Q5 C9 H11 SING N N 62 0Q5 C9 H12 SING N N 63 0Q5 C10 H13 SING N N 64 0Q5 C10 H14 SING N N 65 0Q5 C11 H15 SING N N 66 0Q5 C11 H16 SING N N 67 0Q5 C12 H17 SING N N 68 0Q5 C12 H18 SING N N 69 0Q5 C12 H19 SING N N 70 0Q5 C18 H20 SING N N 71 0Q5 C17 H21 SING N N 72 0Q5 C16 H22 SING N N 73 0Q5 C15 H23 SING N N 74 0Q5 C14 H24 SING N N 75 0Q5 C19 H25 SING N N 76 0Q5 C19 H26 SING N N 77 0Q5 O H27 SING N N 78 0Q5 C4 H28 SING N N 79 0Q5 C3 H29 SING N N 80 0Q5 C1 H30 SING N N 81 0Q5 N2 H31 SING N N 82 0Q5 C21 H32 SING N N 83 0Q5 C21 H33 SING N N 84 0Q5 C22 H34 SING N N 85 0Q5 C22 H35 SING N N 86 0Q5 C26 H36 SING N N 87 0Q5 C26 H37 SING N N 88 0Q5 C26 H38 SING N N 89 0Q5 C25 H39 SING N N 90 0Q5 C25 H40 SING N N 91 0Q5 C25 H41 SING N N 92 0Q5 C24 H42 SING N N 93 0Q5 C24 H43 SING N N 94 0Q5 C24 H44 SING N N 95 # 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 0Q5 SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2)CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)(C)C" 0Q5 InChI InChI 1.03 "InChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42)" 0Q5 InChIKey InChI 1.03 KDMMHDWLRNJPDK-UHFFFAOYSA-N 0Q5 SMILES_CANONICAL CACTVS 3.370 "CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5" 0Q5 SMILES CACTVS 3.370 "CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5" 0Q5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si](C)(C)C" 0Q5 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si](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 0Q5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide" 0Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[5-butyl-3-(hydroxymethyl)-1-phenyl-pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-N-(2-trimethylsilylethylsulfonyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0Q5 "Create component" 2012-04-09 RCSB #