data_BQP # _chem_comp.id BQP _chem_comp.name "2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H53 F4 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-23 _chem_comp.pdbx_modified_date 2017-12-15 _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 707.908 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQP _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 5QC2 _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 BQP N1 N1 N 0 1 N N N 4.842 13.618 -36.494 -8.261 0.174 -0.798 N1 BQP 1 BQP C2 C1 C 0 1 N N N 3.623 12.817 -36.820 -7.715 -0.255 -2.092 C2 BQP 2 BQP C4 C2 C 0 1 N N N 5.132 11.063 -37.812 -9.808 -1.545 -2.526 C4 BQP 3 BQP C5 C3 C 0 1 N N N 6.348 11.885 -37.359 -10.347 -1.050 -1.181 C5 BQP 4 BQP C6 C4 C 0 1 N N N 6.003 12.736 -36.154 -9.722 0.308 -0.855 C6 BQP 5 BQP C15 C5 C 0 1 N N N 4.536 14.440 -35.307 -7.635 1.426 -0.351 C15 BQP 6 BQP C17 C6 C 0 1 N N N 5.715 15.381 -35.041 -6.152 1.181 -0.064 C17 BQP 7 BQP C21 C7 C 0 1 Y N N 2.624 17.517 -33.137 -2.778 3.198 1.196 C21 BQP 8 BQP C22 C8 C 0 1 Y N N 1.411 18.108 -33.507 -1.464 2.831 1.416 C22 BQP 9 BQP C23 C9 C 0 1 Y N N 1.202 18.531 -34.823 -1.062 1.528 1.202 C23 BQP 10 BQP C24 C10 C 0 1 Y N N 2.183 18.385 -35.819 -1.982 0.576 0.764 C24 BQP 11 BQP C25 C11 C 0 1 Y N N 3.384 17.789 -35.390 -3.306 0.944 0.543 C25 BQP 12 BQP C26 C12 C 0 1 Y N N 3.628 17.359 -34.085 -3.704 2.255 0.765 C26 BQP 13 BQP C3 C13 C 0 1 N N N 3.898 11.953 -38.036 -8.281 -1.630 -2.454 C3 BQP 14 BQP C33 C14 C 0 1 N N N 2.817 17.065 -31.644 -3.210 4.622 1.431 C33 BQP 15 BQP C42 C15 C 0 1 Y N N 1.981 18.831 -37.233 -1.549 -0.824 0.528 C42 BQP 16 BQP C46 C16 C 0 1 Y N N 1.129 19.469 -39.258 -0.297 -2.585 -0.030 C46 BQP 17 BQP C47 C17 C 0 1 Y N N 0.756 19.065 -37.969 -0.301 -1.232 0.036 C47 BQP 18 BQP C51 C18 C 0 1 N N N -0.689 18.942 -37.581 0.867 -0.364 -0.366 C51 BQP 19 BQP C53 C19 C 0 1 N N N -1.375 19.514 -39.884 1.828 -2.511 -1.294 C53 BQP 20 BQP C54 C20 C 0 1 N N N 0.110 19.795 -40.297 0.871 -3.413 -0.504 C54 BQP 21 BQP C60 C21 C 0 1 N N N 3.459 19.867 -40.473 -1.917 -4.424 0.487 C60 BQP 22 BQP C62 C22 C 0 1 N N N 4.589 18.871 -40.862 -1.555 -4.981 1.865 C62 BQP 23 BQP C64 C23 C 0 1 N N N 4.171 17.791 -41.907 -1.996 -6.443 1.956 C64 BQP 24 BQP C68 C24 C 0 1 N N N -2.515 17.552 -38.736 3.239 -0.924 -0.068 C68 BQP 25 BQP C72 C25 C 0 1 N N N -3.384 17.209 -39.960 4.411 -1.848 -0.274 C72 BQP 26 BQP C75 C26 C 0 1 N N N -2.667 16.406 -41.109 5.658 -1.243 0.374 C75 BQP 27 BQP C76 C27 C 0 1 N N N -3.567 16.205 -42.319 6.037 0.050 -0.354 C76 BQP 28 BQP C77 C28 C 0 1 N N N -2.937 15.323 -43.379 7.318 0.618 0.259 C77 BQP 29 BQP C79 C29 C 0 1 N N N -1.590 14.160 -41.695 8.078 -1.600 0.870 C79 BQP 30 BQP C80 C30 C 0 1 N N N -2.182 15.028 -40.591 6.820 -2.235 0.275 C80 BQP 31 BQP C87 C31 C 0 1 N N N -1.981 13.186 -43.855 9.679 0.195 0.591 C87 BQP 32 BQP C90 C32 C 0 1 N N N -1.650 11.786 -43.317 10.226 1.143 -0.478 C90 BQP 33 BQP C91 C33 C 0 1 N N N -0.782 11.054 -44.341 10.564 0.348 -1.740 C91 BQP 34 BQP C92 C34 C 0 1 N N N -1.544 9.916 -45.009 11.111 1.296 -2.809 C92 BQP 35 BQP C93 C35 C 0 1 N N N -2.055 8.904 -43.992 12.374 1.982 -2.284 C93 BQP 36 BQP C94 C36 C 0 1 N N N -2.723 9.563 -42.788 12.035 2.777 -1.022 C94 BQP 37 BQP C95 C37 C 0 1 N N N -2.954 11.057 -42.998 11.488 1.829 0.047 C95 BQP 38 BQP F13 F1 F 0 1 N N N 4.850 10.136 -36.868 -10.180 -0.652 -3.537 F13 BQP 39 BQP F47 F2 F 0 1 N N N 3.955 17.491 -31.195 -4.211 4.651 2.409 F47 BQP 40 BQP F48 F3 F 0 1 N N N 2.783 15.758 -31.549 -2.114 5.377 1.864 F48 BQP 41 BQP F49 F4 F 0 1 N N N 1.887 17.550 -30.866 -3.707 5.162 0.240 F49 BQP 42 BQP N44 N2 N 0 1 Y N N 3.037 19.102 -38.081 -2.267 -1.907 0.750 N44 BQP 43 BQP N45 N3 N 0 1 Y N N 2.543 19.485 -39.300 -1.494 -3.024 0.400 N45 BQP 44 BQP N54 N4 N 0 1 N N N -1.567 18.617 -38.713 2.027 -1.254 -0.557 N54 BQP 45 BQP N80 N5 N 0 1 N N N -2.593 13.997 -42.788 8.400 -0.368 0.138 N80 BQP 46 BQP O68 O1 O 0 1 N N N 2.841 17.445 -41.604 -1.658 -6.963 3.244 O68 BQP 47 BQP O72 O2 O 0 1 N N N -2.587 16.863 -37.718 3.385 0.116 0.538 O72 BQP 48 BQP S19 S1 S 0 1 N N N 5.231 16.614 -33.735 -5.379 2.726 0.487 S19 BQP 49 BQP H2 H2 H 0 1 N N N 2.784 13.496 -37.034 -7.993 0.467 -2.860 H2 BQP 50 BQP H3 H3 H 0 1 N N N 3.366 12.175 -35.964 -6.629 -0.315 -2.026 H3 BQP 51 BQP H4 H4 H 0 1 N N N 5.383 10.580 -38.768 -10.219 -2.532 -2.742 H4 BQP 52 BQP H5 H5 H 0 1 N N N 7.168 11.201 -37.095 -11.431 -0.947 -1.240 H5 BQP 53 BQP H6 H6 H 0 1 N N N 6.668 12.540 -38.183 -10.091 -1.766 -0.400 H6 BQP 54 BQP H7 H7 H 0 1 N N N 5.736 12.086 -35.308 -10.093 0.657 0.108 H7 BQP 55 BQP H8 H8 H 0 1 N N N 6.869 13.356 -35.881 -9.990 1.027 -1.630 H8 BQP 56 BQP H9 H9 H 0 1 N N N 3.626 15.030 -35.491 -7.734 2.180 -1.132 H9 BQP 57 BQP H10 H10 H 0 1 N N N 4.380 13.787 -34.435 -8.127 1.776 0.556 H10 BQP 58 BQP H11 H11 H 0 1 N N N 6.580 14.797 -34.693 -6.053 0.426 0.717 H11 BQP 59 BQP H12 H12 H 0 1 N N N 5.979 15.911 -35.968 -5.659 0.831 -0.971 H12 BQP 60 BQP H13 H13 H 0 1 N N N 0.631 18.238 -32.771 -0.749 3.566 1.755 H13 BQP 61 BQP H14 H14 H 0 1 N N N 0.257 18.984 -35.083 -0.034 1.245 1.374 H14 BQP 62 BQP H15 H15 H 0 1 N N N 4.169 17.656 -36.120 -4.022 0.210 0.204 H15 BQP 63 BQP H16 H16 H 0 1 N N N 4.076 12.602 -38.906 -7.888 -1.941 -3.422 H16 BQP 64 BQP H17 H17 H 0 1 N N N 3.024 11.314 -38.228 -7.992 -2.355 -1.694 H17 BQP 65 BQP H18 H18 H 0 1 N N N -1.017 19.898 -37.147 0.641 0.155 -1.297 H18 BQP 66 BQP H19 H19 H 0 1 N N N -0.782 18.147 -36.827 1.080 0.360 0.420 H19 BQP 67 BQP H20 H20 H 0 1 N N N -1.848 20.479 -39.650 2.786 -3.016 -1.418 H20 BQP 68 BQP H21 H21 H 0 1 N N N -1.883 19.056 -40.746 1.401 -2.295 -2.273 H21 BQP 69 BQP H22 H22 H 0 1 N N N 0.333 19.197 -41.193 1.393 -3.834 0.355 H22 BQP 70 BQP H23 H23 H 0 1 N N N 0.200 20.864 -40.538 0.513 -4.217 -1.147 H23 BQP 71 BQP H24 H24 H 0 1 N N N 3.938 20.824 -40.218 -1.411 -5.005 -0.284 H24 BQP 72 BQP H25 H25 H 0 1 N N N 2.820 20.001 -41.358 -2.995 -4.488 0.342 H25 BQP 73 BQP H26 H26 H 0 1 N N N 4.921 18.355 -39.949 -0.476 -4.917 2.011 H26 BQP 74 BQP H27 H27 H 0 1 N N N 5.426 19.448 -41.281 -2.061 -4.400 2.637 H27 BQP 75 BQP H28 H28 H 0 1 N N N 4.823 16.909 -41.825 -3.074 -6.507 1.811 H28 BQP 76 BQP H29 H29 H 0 1 N N N 4.236 18.201 -42.926 -1.490 -7.024 1.185 H29 BQP 77 BQP H30 H30 H 0 1 N N N -3.752 18.153 -40.388 4.197 -2.815 0.183 H30 BQP 78 BQP H31 H31 H 0 1 N N N -4.237 16.608 -39.610 4.585 -1.982 -1.342 H31 BQP 79 BQP H32 H32 H 0 1 N N N -1.785 16.983 -41.423 5.454 -1.025 1.423 H32 BQP 80 BQP H33 H33 H 0 1 N N N -3.784 17.188 -42.763 6.202 -0.163 -1.411 H33 BQP 81 BQP H34 H34 H 0 1 N N N -4.505 15.738 -41.985 5.230 0.776 -0.251 H34 BQP 82 BQP H35 H35 H 0 1 N N N -2.023 15.803 -43.758 7.599 1.531 -0.267 H35 BQP 83 BQP H36 H36 H 0 1 N N N -3.647 15.181 -44.207 7.148 0.844 1.312 H36 BQP 84 BQP H37 H37 H 0 1 N N N -1.329 13.173 -41.286 7.905 -1.365 1.920 H37 BQP 85 BQP H38 H38 H 0 1 N N N -0.686 14.641 -42.095 8.911 -2.299 0.787 H38 BQP 86 BQP H39 H39 H 0 1 N N N -3.038 14.498 -40.147 6.573 -3.141 0.828 H39 BQP 87 BQP H40 H40 H 0 1 N N N -1.413 15.192 -39.822 6.997 -2.484 -0.772 H40 BQP 88 BQP H41 H41 H 0 1 N N N -1.057 13.673 -44.200 10.391 -0.612 0.760 H41 BQP 89 BQP H42 H42 H 0 1 N N N -2.685 13.097 -44.696 9.525 0.744 1.520 H42 BQP 90 BQP H43 H43 H 0 1 N N N -1.074 11.898 -42.386 9.474 1.897 -0.714 H43 BQP 91 BQP H44 H44 H 0 1 N N N 0.101 10.642 -43.831 11.316 -0.406 -1.504 H44 BQP 92 BQP H45 H45 H 0 1 N N N -0.460 11.769 -45.112 9.665 -0.141 -2.114 H45 BQP 93 BQP H46 H46 H 0 1 N N N -2.401 10.335 -45.556 11.353 0.729 -3.708 H46 BQP 94 BQP H47 H47 H 0 1 N N N -0.873 9.404 -45.715 10.360 2.049 -3.045 H47 BQP 95 BQP H48 H48 H 0 1 N N N -2.788 8.249 -44.486 13.126 1.228 -2.048 H48 BQP 96 BQP H49 H49 H 0 1 N N N -1.205 8.302 -43.637 12.764 2.657 -3.046 H49 BQP 97 BQP H50 H50 H 0 1 N N N -3.694 9.076 -42.612 12.935 3.266 -0.648 H50 BQP 98 BQP H51 H51 H 0 1 N N N -2.079 9.425 -41.907 11.284 3.531 -1.258 H51 BQP 99 BQP H52 H52 H 0 1 N N N -3.387 11.484 -42.081 11.247 2.396 0.946 H52 BQP 100 BQP H53 H53 H 0 1 N N N -3.655 11.196 -43.834 12.240 1.076 0.283 H53 BQP 101 BQP H55 H55 H 0 1 N N N 2.538 16.785 -42.217 -1.909 -7.888 3.372 H55 BQP 102 # 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 BQP C92 C91 SING N N 1 BQP C92 C93 SING N N 2 BQP C91 C90 SING N N 3 BQP C93 C94 SING N N 4 BQP C87 C90 SING N N 5 BQP C87 N80 SING N N 6 BQP C77 N80 SING N N 7 BQP C77 C76 SING N N 8 BQP C90 C95 SING N N 9 BQP C95 C94 SING N N 10 BQP N80 C79 SING N N 11 BQP C76 C75 SING N N 12 BQP C64 O68 SING N N 13 BQP C64 C62 SING N N 14 BQP C79 C80 SING N N 15 BQP C75 C80 SING N N 16 BQP C75 C72 SING N N 17 BQP C62 C60 SING N N 18 BQP C60 N45 SING N N 19 BQP C54 C53 SING N N 20 BQP C54 C46 SING N N 21 BQP C72 C68 SING N N 22 BQP C53 N54 SING N N 23 BQP N45 C46 SING Y N 24 BQP N45 N44 SING Y N 25 BQP C46 C47 DOUB Y N 26 BQP C68 N54 SING N N 27 BQP C68 O72 DOUB N N 28 BQP N54 C51 SING N N 29 BQP N44 C42 DOUB Y N 30 BQP C3 C4 SING N N 31 BQP C3 C2 SING N N 32 BQP C47 C51 SING N N 33 BQP C47 C42 SING Y N 34 BQP C4 C5 SING N N 35 BQP C4 F13 SING N N 36 BQP C5 C6 SING N N 37 BQP C42 C24 SING N N 38 BQP C2 N1 SING N N 39 BQP N1 C6 SING N N 40 BQP N1 C15 SING N N 41 BQP C24 C25 DOUB Y N 42 BQP C24 C23 SING Y N 43 BQP C25 C26 SING Y N 44 BQP C15 C17 SING N N 45 BQP C17 S19 SING N N 46 BQP C23 C22 DOUB Y N 47 BQP C26 S19 SING N N 48 BQP C26 C21 DOUB Y N 49 BQP C22 C21 SING Y N 50 BQP C21 C33 SING N N 51 BQP C33 F48 SING N N 52 BQP C33 F47 SING N N 53 BQP C33 F49 SING N N 54 BQP C2 H2 SING N N 55 BQP C2 H3 SING N N 56 BQP C4 H4 SING N N 57 BQP C5 H5 SING N N 58 BQP C5 H6 SING N N 59 BQP C6 H7 SING N N 60 BQP C6 H8 SING N N 61 BQP C15 H9 SING N N 62 BQP C15 H10 SING N N 63 BQP C17 H11 SING N N 64 BQP C17 H12 SING N N 65 BQP C22 H13 SING N N 66 BQP C23 H14 SING N N 67 BQP C25 H15 SING N N 68 BQP C3 H16 SING N N 69 BQP C3 H17 SING N N 70 BQP C51 H18 SING N N 71 BQP C51 H19 SING N N 72 BQP C53 H20 SING N N 73 BQP C53 H21 SING N N 74 BQP C54 H22 SING N N 75 BQP C54 H23 SING N N 76 BQP C60 H24 SING N N 77 BQP C60 H25 SING N N 78 BQP C62 H26 SING N N 79 BQP C62 H27 SING N N 80 BQP C64 H28 SING N N 81 BQP C64 H29 SING N N 82 BQP C72 H30 SING N N 83 BQP C72 H31 SING N N 84 BQP C75 H32 SING N N 85 BQP C76 H33 SING N N 86 BQP C76 H34 SING N N 87 BQP C77 H35 SING N N 88 BQP C77 H36 SING N N 89 BQP C79 H37 SING N N 90 BQP C79 H38 SING N N 91 BQP C80 H39 SING N N 92 BQP C80 H40 SING N N 93 BQP C87 H41 SING N N 94 BQP C87 H42 SING N N 95 BQP C90 H43 SING N N 96 BQP C91 H44 SING N N 97 BQP C91 H45 SING N N 98 BQP C92 H46 SING N N 99 BQP C92 H47 SING N N 100 BQP C93 H48 SING N N 101 BQP C93 H49 SING N N 102 BQP C94 H50 SING N N 103 BQP C94 H51 SING N N 104 BQP C95 H52 SING N N 105 BQP C95 H53 SING N N 106 BQP O68 H55 SING N N 107 # 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 BQP SMILES ACDLabs 12.01 "N1(CCC(F)CC1)CCSc2c(C(F)(F)F)ccc(c2)c6c3c(CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)n(CCCO)n6" BQP InChI InChI 1.03 "InChI=1S/C37H53F4N5O2S/c38-30-11-17-43(18-12-30)20-22-49-34-24-29(7-8-32(34)37(39,40)41)36-31-26-45(19-13-33(31)46(42-36)14-4-21-47)35(48)23-27-9-15-44(16-10-27)25-28-5-2-1-3-6-28/h7-8,24,27-28,30,47H,1-6,9-23,25-26H2" BQP InChIKey InChI 1.03 HHMNMVKIYRQSRB-UHFFFAOYSA-N BQP SMILES_CANONICAL CACTVS 3.385 "OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6" BQP SMILES CACTVS 3.385 "OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6" BQP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F" BQP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F" # 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 BQP "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" BQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-[3-[3-[2-(4-fluoranylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(3-oxidanylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQP "Create component" 2017-08-23 RCSB BQP "Initial release" 2017-12-20 RCSB #