data_BQS # _chem_comp.id BQS _chem_comp.name "2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-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 H54 F3 N5 O 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 673.918 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQS _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 5QC7 _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 BQS C2 C1 C 0 1 N N N -9.765 11.447 -1.181 8.545 -1.053 0.163 C2 BQS 1 BQS C3 C2 C 0 1 N N N -10.194 12.921 -0.853 9.036 -2.418 0.650 C3 BQS 2 BQS C5 C3 C 0 1 N N N -7.836 13.712 -1.269 10.362 -1.246 2.411 C5 BQS 3 BQS C15 C4 C 0 1 N N N -8.148 10.112 -2.251 7.901 1.164 0.890 C15 BQS 4 BQS C17 C5 C 0 1 N N N -9.225 9.298 -3.045 6.430 0.949 0.527 C17 BQS 5 BQS C22 C6 C 0 1 Y N N -4.979 6.564 -4.751 1.825 2.721 -1.067 C22 BQS 6 BQS C23 C7 C 0 1 Y N N -4.847 7.536 -5.743 1.403 1.412 -0.939 C23 BQS 7 BQS C24 C8 C 0 1 Y N N -5.858 8.507 -5.977 2.295 0.431 -0.511 C24 BQS 8 BQS C25 C9 C 0 1 Y N N -6.992 8.448 -5.158 3.611 0.773 -0.214 C25 BQS 9 BQS C21 C10 C 0 1 Y N N -6.134 6.549 -3.967 3.130 3.063 -0.772 C21 BQS 10 BQS C26 C11 C 0 1 Y N N -7.147 7.488 -4.165 4.028 2.090 -0.345 C26 BQS 11 BQS C33 C12 C 0 1 N N N -6.281 5.539 -2.929 3.585 4.492 -0.920 C33 BQS 12 BQS C4 C13 C 0 1 N N N -9.024 13.745 -0.335 10.429 -2.263 1.268 C4 BQS 13 BQS C42 C14 C 0 1 Y N N -5.702 9.532 -7.014 1.843 -0.976 -0.373 C42 BQS 14 BQS C46 C15 C 0 1 Y N N -4.884 11.000 -8.529 0.556 -2.754 0.032 C46 BQS 15 BQS C47 C16 C 0 1 Y N N -4.492 10.015 -7.611 0.572 -1.399 0.042 C47 BQS 16 BQS C51 C17 C 0 1 N N N -3.056 9.641 -7.407 -0.606 -0.544 0.442 C51 BQS 17 BQS C53 C18 C 0 1 N N N -2.421 11.319 -9.041 -1.623 -2.731 1.203 C53 BQS 18 BQS C54 C19 C 0 1 N N N -3.881 11.727 -9.349 -0.638 -3.595 0.408 C54 BQS 19 BQS C6 C20 C 0 1 N N N -7.415 12.245 -1.552 9.832 0.085 1.872 C6 BQS 20 BQS C60 C21 C 0 1 N N N -7.150 12.070 -9.322 2.183 -4.576 -0.517 C60 BQS 21 BQS C62 C22 C 0 1 N N N -8.035 11.367 -10.396 1.877 -5.052 -1.938 C62 BQS 22 BQS C64 C23 C 0 1 N N N -9.084 12.276 -11.111 2.312 -6.511 -2.092 C64 BQS 23 BQS C68 C24 C 0 1 N N N -1.172 11.231 -6.830 -2.966 -1.063 0.009 C68 BQS 24 BQS C72 C25 C 0 1 N N N -0.286 12.418 -7.229 -4.154 -1.985 0.111 C72 BQS 25 BQS C75 C26 C 0 1 N N N -1.092 13.776 -7.014 -5.366 -1.331 -0.556 C75 BQS 26 BQS C76 C27 C 0 1 N N N -1.269 14.036 -5.499 -6.538 -2.316 -0.564 C76 BQS 27 BQS C77 C28 C 0 1 N N N -1.967 15.385 -5.226 -7.765 -1.635 -1.177 C77 BQS 28 BQS C79 C29 C 0 1 N N N -1.007 16.340 -7.286 -7.016 0.537 -0.408 C79 BQS 29 BQS C80 C30 C 0 1 N N N -0.385 14.955 -7.665 -5.767 -0.078 0.228 C80 BQS 30 BQS C87 C31 C 0 1 N N N -1.933 17.647 -5.580 -9.362 0.157 -0.867 C87 BQS 31 BQS C90 C32 C 0 1 N N N -1.433 18.570 -4.367 -9.949 1.048 0.230 C90 BQS 32 BQS C91 C33 C 0 1 N N N -0.535 17.801 -3.347 -10.349 0.186 1.429 C91 BQS 33 BQS C92 C34 C 0 1 N N N -0.389 18.479 -1.959 -10.936 1.077 2.525 C92 BQS 34 BQS C93 C35 C 0 1 N N N -1.088 19.838 -1.885 -12.169 1.805 1.986 C93 BQS 35 BQS C94 C36 C 0 1 N N N -2.569 19.708 -2.292 -11.768 2.667 0.787 C94 BQS 36 BQS C95 C37 C 0 1 N N N -2.713 19.251 -3.758 -11.182 1.776 -0.310 C95 BQS 37 BQS F45 F1 F 0 1 N N N -7.465 4.805 -2.948 4.032 4.970 0.316 F45 BQS 38 BQS F46 F2 F 0 1 N N N -6.248 6.042 -1.633 4.629 4.555 -1.849 F46 BQS 39 BQS F47 F3 F 0 1 N N N -5.284 4.592 -2.916 2.517 5.278 -1.365 F47 BQS 40 BQS N1 N1 N 0 1 N N N -8.613 11.543 -2.122 8.498 -0.116 1.293 N1 BQS 41 BQS N44 N2 N 0 1 Y N N -6.764 10.226 -7.566 2.563 -2.052 -0.624 N44 BQS 42 BQS N45 N3 N 0 1 Y N N -6.274 11.129 -8.496 1.767 -3.179 -0.370 N45 BQS 43 BQS N54 N4 N 0 1 N N N -2.169 10.758 -7.717 -1.780 -1.432 0.531 N54 BQS 44 BQS N80 N5 N 0 1 N N N -1.092 16.429 -5.810 -8.109 -0.444 -0.391 N80 BQS 45 BQS O72 O1 O 0 1 N N N -1.020 10.705 -5.743 -3.078 0.012 -0.542 O72 BQS 46 BQS S19 S1 S 0 1 N N N -8.629 7.517 -3.202 5.692 2.530 0.030 S19 BQS 47 BQS H1 H1 H 0 1 N N N -10.598 10.905 -1.653 9.228 -0.671 -0.597 H1 BQS 48 BQS H2 H2 H 0 1 N N N -9.462 10.925 -0.261 7.548 -1.157 -0.265 H2 BQS 49 BQS H3 H3 H 0 1 N N N -10.584 13.391 -1.768 8.347 -2.806 1.400 H3 BQS 50 BQS H4 H4 H 0 1 N N N -10.983 12.901 -0.087 9.086 -3.108 -0.192 H4 BQS 51 BQS H5 H5 H 0 1 N N N -6.995 14.248 -0.805 9.693 -1.616 3.188 H5 BQS 52 BQS H6 H6 H 0 1 N N N -8.105 14.202 -2.216 11.358 -1.100 2.827 H6 BQS 53 BQS H7 H7 H 0 1 N N N -8.018 9.674 -1.250 8.434 1.559 0.026 H7 BQS 54 BQS H8 H8 H 0 1 N N N -7.190 10.082 -2.791 7.971 1.873 1.715 H8 BQS 55 BQS H9 H9 H 0 1 N N N -9.358 9.735 -4.046 6.360 0.240 -0.298 H9 BQS 56 BQS H10 H10 H 0 1 N N N -10.183 9.323 -2.504 5.896 0.554 1.391 H10 BQS 57 BQS H11 H11 H 0 1 N N N -4.199 5.834 -4.592 1.133 3.479 -1.402 H11 BQS 58 BQS H12 H12 H 0 1 N N N -3.953 7.551 -6.349 0.381 1.150 -1.170 H12 BQS 59 BQS H13 H13 H 0 1 N N N -7.776 9.176 -5.303 4.306 0.016 0.118 H13 BQS 60 BQS H14 H14 H 0 1 N N N -8.716 13.345 0.642 10.764 -3.225 1.655 H14 BQS 61 BQS H15 H15 H 0 1 N N N -9.352 14.788 -0.217 11.127 -1.912 0.508 H15 BQS 62 BQS H16 H16 H 0 1 N N N -2.809 8.794 -8.064 -0.417 -0.082 1.411 H16 BQS 63 BQS H17 H17 H 0 1 N N N -2.908 9.346 -6.358 -0.778 0.226 -0.310 H17 BQS 64 BQS H18 H18 H 0 1 N N N -2.119 10.568 -9.786 -2.590 -3.232 1.255 H18 BQS 65 BQS H19 H19 H 0 1 N N N -1.793 12.216 -9.150 -1.239 -2.575 2.211 H19 BQS 66 BQS H20 H20 H 0 1 N N N -3.989 12.805 -9.157 -1.122 -3.963 -0.497 H20 BQS 67 BQS H21 H21 H 0 1 N N N -4.084 11.521 -10.410 -0.316 -4.438 1.020 H21 BQS 68 BQS H22 H22 H 0 1 N N N -7.100 11.756 -0.618 9.770 0.807 2.686 H22 BQS 69 BQS H23 H23 H 0 1 N N N -6.586 12.223 -2.275 10.509 0.461 1.105 H23 BQS 70 BQS H24 H24 H 0 1 N N N -6.492 12.786 -9.836 1.640 -5.194 0.198 H24 BQS 71 BQS H25 H25 H 0 1 N N N -7.814 12.612 -8.633 3.254 -4.658 -0.329 H25 BQS 72 BQS H26 H26 H 0 1 N N N -8.579 10.548 -9.902 0.807 -4.970 -2.126 H26 BQS 73 BQS H27 H27 H 0 1 N N N -7.367 10.952 -11.165 2.420 -4.434 -2.653 H27 BQS 74 BQS H28 H28 H 0 1 N N N -9.648 11.680 -11.843 2.094 -6.851 -3.105 H28 BQS 75 BQS H29 H29 H 0 1 N N N -9.777 12.692 -10.365 3.382 -6.594 -1.904 H29 BQS 76 BQS H30 H30 H 0 1 N N N -8.566 13.097 -11.628 1.769 -7.129 -1.377 H30 BQS 77 BQS H31 H31 H 0 1 N N N -0.001 12.324 -8.287 -3.927 -2.926 -0.391 H31 BQS 78 BQS H32 H32 H 0 1 N N N 0.620 12.426 -6.605 -4.376 -2.177 1.160 H32 BQS 79 BQS H33 H33 H 0 1 N N N -2.086 13.659 -7.470 -5.114 -1.056 -1.580 H33 BQS 80 BQS H34 H34 H 0 1 N N N -1.877 13.227 -5.068 -6.274 -3.191 -1.157 H34 BQS 81 BQS H35 H35 H 0 1 N N N -0.278 14.045 -5.021 -6.764 -2.621 0.457 H35 BQS 82 BQS H36 H36 H 0 1 N N N -2.080 15.544 -4.143 -7.543 -1.342 -2.203 H36 BQS 83 BQS H37 H37 H 0 1 N N N -2.957 15.406 -5.705 -8.606 -2.329 -1.171 H37 BQS 84 BQS H38 H38 H 0 1 N N N -0.370 17.150 -7.671 -7.312 1.421 0.157 H38 BQS 85 BQS H39 H39 H 0 1 N N N -2.013 16.426 -7.721 -6.797 0.820 -1.437 H39 BQS 86 BQS H40 H40 H 0 1 N N N -0.441 14.835 -8.757 -5.980 -0.349 1.262 H40 BQS 87 BQS H41 H41 H 0 1 N N N 0.668 14.948 -7.349 -4.951 0.644 0.201 H41 BQS 88 BQS H42 H42 H 0 1 N N N -1.925 18.251 -6.499 -10.073 -0.632 -1.112 H42 BQS 89 BQS H43 H43 H 0 1 N N N -2.961 17.321 -5.365 -9.163 0.757 -1.755 H43 BQS 90 BQS H44 H44 H 0 1 N N N -0.818 19.369 -4.807 -9.203 1.780 0.542 H44 BQS 91 BQS H45 H45 H 0 1 N N N -0.970 16.802 -3.195 -11.095 -0.545 1.117 H45 BQS 92 BQS H46 H46 H 0 1 N N N 0.469 17.700 -3.785 -9.470 -0.332 1.813 H46 BQS 93 BQS H47 H47 H 0 1 N N N -0.826 17.817 -1.197 -11.221 0.463 3.379 H47 BQS 94 BQS H48 H48 H 0 1 N N N 0.681 18.623 -1.749 -10.190 1.809 2.837 H48 BQS 95 BQS H49 H49 H 0 1 N N N -0.586 20.541 -2.566 -12.915 1.074 1.674 H49 BQS 96 BQS H50 H50 H 0 1 N N N -1.028 20.220 -0.855 -12.587 2.440 2.767 H50 BQS 97 BQS H51 H51 H 0 1 N N N -3.060 20.685 -2.172 -12.647 3.185 0.403 H51 BQS 98 BQS H52 H52 H 0 1 N N N -3.056 18.970 -1.638 -11.023 3.398 1.099 H52 BQS 99 BQS H53 H53 H 0 1 N N N -2.954 20.133 -4.369 -10.897 2.390 -1.163 H53 BQS 100 BQS H54 H54 H 0 1 N N N -3.542 18.530 -3.811 -11.928 1.045 -0.621 H54 BQS 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 BQS C64 C62 SING N N 1 BQS C62 C60 SING N N 2 BQS C54 C53 SING N N 3 BQS C54 C46 SING N N 4 BQS C60 N45 SING N N 5 BQS C53 N54 SING N N 6 BQS C46 N45 SING Y N 7 BQS C46 C47 DOUB Y N 8 BQS N45 N44 SING Y N 9 BQS N54 C51 SING N N 10 BQS N54 C68 SING N N 11 BQS C80 C79 SING N N 12 BQS C80 C75 SING N N 13 BQS C47 C51 SING N N 14 BQS C47 C42 SING Y N 15 BQS N44 C42 DOUB Y N 16 BQS C79 N80 SING N N 17 BQS C72 C75 SING N N 18 BQS C72 C68 SING N N 19 BQS C42 C24 SING N N 20 BQS C75 C76 SING N N 21 BQS C68 O72 DOUB N N 22 BQS C24 C23 DOUB Y N 23 BQS C24 C25 SING Y N 24 BQS N80 C87 SING N N 25 BQS N80 C77 SING N N 26 BQS C23 C22 SING Y N 27 BQS C87 C90 SING N N 28 BQS C76 C77 SING N N 29 BQS C25 C26 DOUB Y N 30 BQS C22 C21 DOUB Y N 31 BQS C90 C95 SING N N 32 BQS C90 C91 SING N N 33 BQS C26 C21 SING Y N 34 BQS C26 S19 SING N N 35 BQS C21 C33 SING N N 36 BQS C95 C94 SING N N 37 BQS C91 C92 SING N N 38 BQS S19 C17 SING N N 39 BQS C17 C15 SING N N 40 BQS F45 C33 SING N N 41 BQS C33 F47 SING N N 42 BQS C33 F46 SING N N 43 BQS C94 C93 SING N N 44 BQS C15 N1 SING N N 45 BQS N1 C6 SING N N 46 BQS N1 C2 SING N N 47 BQS C92 C93 SING N N 48 BQS C6 C5 SING N N 49 BQS C5 C4 SING N N 50 BQS C2 C3 SING N N 51 BQS C3 C4 SING N N 52 BQS C2 H1 SING N N 53 BQS C2 H2 SING N N 54 BQS C3 H3 SING N N 55 BQS C3 H4 SING N N 56 BQS C5 H5 SING N N 57 BQS C5 H6 SING N N 58 BQS C15 H7 SING N N 59 BQS C15 H8 SING N N 60 BQS C17 H9 SING N N 61 BQS C17 H10 SING N N 62 BQS C22 H11 SING N N 63 BQS C23 H12 SING N N 64 BQS C25 H13 SING N N 65 BQS C4 H14 SING N N 66 BQS C4 H15 SING N N 67 BQS C51 H16 SING N N 68 BQS C51 H17 SING N N 69 BQS C53 H18 SING N N 70 BQS C53 H19 SING N N 71 BQS C54 H20 SING N N 72 BQS C54 H21 SING N N 73 BQS C6 H22 SING N N 74 BQS C6 H23 SING N N 75 BQS C60 H24 SING N N 76 BQS C60 H25 SING N N 77 BQS C62 H26 SING N N 78 BQS C62 H27 SING N N 79 BQS C64 H28 SING N N 80 BQS C64 H29 SING N N 81 BQS C64 H30 SING N N 82 BQS C72 H31 SING N N 83 BQS C72 H32 SING N N 84 BQS C75 H33 SING N N 85 BQS C76 H34 SING N N 86 BQS C76 H35 SING N N 87 BQS C77 H36 SING N N 88 BQS C77 H37 SING N N 89 BQS C79 H38 SING N N 90 BQS C79 H39 SING N N 91 BQS C80 H40 SING N N 92 BQS C80 H41 SING N N 93 BQS C87 H42 SING N N 94 BQS C87 H43 SING N N 95 BQS C90 H44 SING N N 96 BQS C91 H45 SING N N 97 BQS C91 H46 SING N N 98 BQS C92 H47 SING N N 99 BQS C92 H48 SING N N 100 BQS C93 H49 SING N N 101 BQS C93 H50 SING N N 102 BQS C94 H51 SING N N 103 BQS C94 H52 SING N N 104 BQS C95 H53 SING N N 105 BQS C95 H54 SING N N 106 # 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 BQS SMILES ACDLabs 12.01 "C1CCCCN1CCSc2cc(ccc2C(F)(F)F)c3c4c(n(CCC)n3)CCN(C4)C(=O)CC5CCN(CC5)CC6CCCCC6" BQS InChI InChI 1.03 "InChI=1S/C37H54F3N5OS/c1-2-16-45-33-15-21-44(35(46)24-28-13-19-43(20-14-28)26-29-9-5-3-6-10-29)27-31(33)36(41-45)30-11-12-32(37(38,39)40)34(25-30)47-23-22-42-17-7-4-8-18-42/h11-12,25,28-29H,2-10,13-24,26-27H2,1H3" BQS InChIKey InChI 1.03 QKTCJJYONPZDQD-UHFFFAOYSA-N BQS SMILES_CANONICAL CACTVS 3.385 "CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6" BQS SMILES CACTVS 3.385 "CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6" BQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)CC6CCCCC6" BQS SMILES "OpenEye OEToolkits" 2.0.6 "CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)CC6CCCCC6" # 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 BQS "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" BQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-propyl-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 BQS "Create component" 2017-08-23 RCSB BQS "Initial release" 2017-12-20 RCSB #