data_BQJ # _chem_comp.id BQJ _chem_comp.name "2-(dimethylamino)-1-[4-(2-oxo-2-{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}ethyl)piperidin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H49 F3 N6 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 662.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQJ _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 5QC0 _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 BQJ N1 N1 N 0 1 N N N 8.859 2.023 11.577 -8.229 -0.796 0.148 N1 BQJ 1 BQJ C2 C1 C 0 1 N N N 7.699 2.861 12.042 -9.679 -0.850 -0.078 C2 BQJ 2 BQJ C4 C2 C 0 1 N N N 9.396 4.364 13.124 -9.773 -3.020 1.153 C4 BQJ 3 BQJ C5 C3 C 0 1 N N N 10.505 3.407 12.682 -8.264 -2.908 1.390 C5 BQJ 4 BQJ C6 C4 C 0 1 N N N 10.134 2.797 11.370 -7.867 -1.430 1.423 C6 BQJ 5 BQJ C64 C5 C 0 1 N N N 9.231 -6.070 14.725 -2.112 -6.420 0.670 C64 BQJ 6 BQJ C62 C6 C 0 1 N N N 7.731 -5.946 14.391 -1.933 -5.011 0.102 C62 BQJ 7 BQJ C60 C7 C 0 1 N N N 7.078 -4.566 14.686 -1.112 -4.168 1.080 C60 BQJ 8 BQJ N45 N2 N 0 1 Y N N 6.163 -4.078 13.531 -0.941 -2.818 0.537 N45 BQJ 9 BQJ N44 N3 N 0 1 Y N N 6.639 -3.558 12.357 -1.800 -1.730 0.750 N44 BQJ 10 BQJ C42 C8 C 0 1 Y N N 5.546 -3.245 11.566 -1.316 -0.690 0.099 C42 BQJ 11 BQJ C47 C9 C 0 1 Y N N 4.317 -3.579 12.275 -0.138 -1.098 -0.543 C47 BQJ 12 BQJ C51 C10 C 0 1 N N N 2.848 -3.438 11.877 0.776 -0.275 -1.418 C51 BQJ 13 BQJ N54 N4 N 0 1 N N N 1.981 -3.294 13.122 2.004 -1.064 -1.631 N54 BQJ 14 BQJ C53 C11 C 0 1 N N N 2.260 -4.398 14.075 1.869 -2.493 -1.946 C53 BQJ 15 BQJ C54 C12 C 0 1 N N N 3.771 -4.578 14.539 1.240 -3.216 -0.748 C54 BQJ 16 BQJ C46 C13 C 0 1 Y N N 4.736 -4.104 13.503 0.070 -2.405 -0.249 C46 BQJ 17 BQJ C68 C14 C 0 1 N N N 1.038 -2.233 13.303 3.219 -0.488 -1.540 C68 BQJ 18 BQJ O72 O1 O 0 1 N N N 0.890 -1.368 12.444 3.312 0.693 -1.280 O72 BQJ 19 BQJ C72 C15 C 0 1 N N N 0.212 -2.142 14.635 4.461 -1.311 -1.761 C72 BQJ 20 BQJ C75 C16 C 0 1 N N N 1.183 -1.609 15.756 5.697 -0.423 -1.602 C75 BQJ 21 BQJ C76 C17 C 0 1 N N N 0.485 -1.397 17.128 6.952 -1.228 -1.948 C76 BQJ 22 BQJ C77 C18 C 0 1 N N N 1.423 -0.710 18.181 8.183 -0.326 -1.820 C77 BQJ 23 BQJ N80 N5 N 0 1 N N N 1.909 0.630 17.691 8.199 0.266 -0.476 N80 BQJ 24 BQJ C79 C19 C 0 1 N N N 2.693 0.410 16.442 7.006 0.985 -0.007 C79 BQJ 25 BQJ C80 C20 C 0 1 N N N 1.856 -0.286 15.315 5.788 0.069 -0.155 C80 BQJ 26 BQJ C87 C21 C 0 1 N N N 1.669 1.930 18.302 9.285 0.151 0.313 C87 BQJ 27 BQJ O87 O2 O 0 1 N N N 2.134 2.930 17.778 10.263 -0.445 -0.085 O87 BQJ 28 BQJ C89 C22 C 0 1 N N N 0.827 2.138 19.633 9.286 0.764 1.690 C89 BQJ 29 BQJ N91 N6 N 0 1 N N N 0.583 3.586 20.053 10.575 0.502 2.342 N91 BQJ 30 BQJ C95 C23 C 0 1 N N N 1.796 4.197 20.697 11.667 1.199 1.650 C95 BQJ 31 BQJ C93 C24 C 0 1 N N N 0.080 4.474 18.951 10.531 0.873 3.763 C93 BQJ 32 BQJ C24 C25 C 0 1 Y N N 5.666 -2.613 10.178 -1.914 0.667 0.049 C24 BQJ 33 BQJ C23 C26 C 0 1 Y N N 4.623 -2.727 9.229 -1.092 1.791 -0.001 C23 BQJ 34 BQJ C22 C27 C 0 1 Y N N 4.763 -2.116 7.971 -1.649 3.054 -0.047 C22 BQJ 35 BQJ C21 C28 C 0 1 Y N N 5.934 -1.390 7.669 -3.022 3.208 -0.044 C21 BQJ 36 BQJ C26 C29 C 0 1 Y N N 6.971 -1.260 8.598 -3.850 2.092 0.005 C26 BQJ 37 BQJ C25 C30 C 0 1 Y N N 6.834 -1.870 9.860 -3.297 0.820 0.047 C25 BQJ 38 BQJ S19 S1 S 0 1 N N N 8.533 -0.321 8.233 -5.601 2.293 0.009 S19 BQJ 39 BQJ C17 C31 C 0 1 N N N 9.363 0.343 9.781 -6.207 0.585 0.080 C17 BQJ 40 BQJ C15 C32 C 0 1 N N N 8.409 1.402 10.257 -7.737 0.587 0.090 C15 BQJ 41 BQJ C3 C33 C 0 1 N N N 8.077 3.604 13.283 -10.130 -2.310 -0.156 C3 BQJ 42 BQJ C33 C34 C 0 1 N N N 6.125 -0.708 6.285 -3.624 4.589 -0.094 C33 BQJ 43 BQJ F44 F1 F 0 1 N N N 7.268 -1.104 5.608 -4.408 4.798 1.046 F44 BQJ 44 BQJ F45 F2 F 0 1 N N N 6.214 0.628 6.304 -2.601 5.542 -0.138 F45 BQJ 45 BQJ F46 F3 F 0 1 N N N 5.159 -0.998 5.479 -4.421 4.709 -1.237 F46 BQJ 46 BQJ H2 H2 H 0 1 N N N 7.428 3.579 11.254 -10.193 -0.354 0.744 H2 BQJ 47 BQJ H3 H3 H 0 1 N N N 6.839 2.209 12.254 -9.919 -0.345 -1.014 H3 BQJ 48 BQJ H4 H4 H 0 1 N N N 9.671 4.820 14.086 -10.054 -4.071 1.086 H4 BQJ 49 BQJ H5 H5 H 0 1 N N N 9.273 5.152 12.367 -10.308 -2.552 1.979 H5 BQJ 50 BQJ H6 H6 H 0 1 N N N 10.628 2.614 13.435 -8.010 -3.374 2.342 H6 BQJ 51 BQJ H7 H7 H 0 1 N N N 11.449 3.962 12.576 -7.731 -3.411 0.584 H7 BQJ 52 BQJ H8 H8 H 0 1 N N N 10.933 2.121 11.030 -6.791 -1.347 1.577 H8 BQJ 53 BQJ H9 H9 H 0 1 N N N 9.977 3.586 10.620 -8.390 -0.931 2.238 H9 BQJ 54 BQJ H10 H10 H 0 1 N N N 9.580 -7.083 14.476 -1.134 -6.881 0.814 H10 BQJ 55 BQJ H11 H11 H 0 1 N N N 9.799 -5.332 14.139 -2.631 -6.364 1.627 H11 BQJ 56 BQJ H12 H12 H 0 1 N N N 9.384 -5.883 15.798 -2.697 -7.021 -0.026 H12 BQJ 57 BQJ H13 H13 H 0 1 N N N 7.192 -6.705 14.977 -1.414 -5.067 -0.854 H13 BQJ 58 BQJ H14 H14 H 0 1 N N N 7.607 -6.154 13.318 -2.911 -4.551 -0.041 H14 BQJ 59 BQJ H15 H15 H 0 1 N N N 7.876 -3.825 14.840 -1.631 -4.111 2.037 H15 BQJ 60 BQJ H16 H16 H 0 1 N N N 6.474 -4.651 15.602 -0.134 -4.628 1.224 H16 BQJ 61 BQJ H17 H17 H 0 1 N N N 2.726 -2.547 11.244 0.294 -0.075 -2.374 H17 BQJ 62 BQJ H18 H18 H 0 1 N N N 2.535 -4.332 11.317 1.020 0.664 -0.920 H18 BQJ 63 BQJ H19 H19 H 0 1 N N N 1.654 -4.222 14.976 1.231 -2.615 -2.821 H19 BQJ 64 BQJ H20 H20 H 0 1 N N N 1.944 -5.338 13.598 2.853 -2.915 -2.150 H20 BQJ 65 BQJ H21 H21 H 0 1 N N N 3.957 -5.644 14.736 0.897 -4.204 -1.056 H21 BQJ 66 BQJ H22 H22 H 0 1 N N N 3.930 -4.001 15.462 1.979 -3.317 0.047 H22 BQJ 67 BQJ H23 H23 H 0 1 N N N -0.632 -1.448 14.507 4.497 -2.119 -1.030 H23 BQJ 68 BQJ H24 H24 H 0 1 N N N -0.169 -3.137 14.910 4.444 -1.732 -2.767 H24 BQJ 69 BQJ H25 H25 H 0 1 N N N 1.974 -2.360 15.894 5.618 0.433 -2.272 H25 BQJ 70 BQJ H26 H26 H 0 1 N N N -0.401 -0.763 16.978 7.045 -2.070 -1.262 H26 BQJ 71 BQJ H27 H27 H 0 1 N N N 0.173 -2.376 17.520 6.876 -1.597 -2.971 H27 BQJ 72 BQJ H28 H28 H 0 1 N N N 0.865 -0.568 19.118 9.087 -0.918 -1.969 H28 BQJ 73 BQJ H29 H29 H 0 1 N N N 2.291 -1.360 18.366 8.137 0.465 -2.569 H29 BQJ 74 BQJ H30 H30 H 0 1 N N N 3.560 -0.224 16.678 7.133 1.259 1.041 H30 BQJ 75 BQJ H31 H31 H 0 1 N N N 3.042 1.384 16.070 6.864 1.885 -0.605 H31 BQJ 76 BQJ H32 H32 H 0 1 N N N 2.527 -0.504 14.471 4.883 0.622 0.098 H32 BQJ 77 BQJ H33 H33 H 0 1 N N N 1.069 0.410 14.988 5.892 -0.786 0.514 H33 BQJ 78 BQJ H34 H34 H 0 1 N N N -0.153 1.660 19.489 9.132 1.840 1.609 H34 BQJ 79 BQJ H35 H35 H 0 1 N N N 1.363 1.636 20.452 8.483 0.326 2.283 H35 BQJ 80 BQJ H37 H37 H 0 1 N N N 2.155 3.539 21.502 11.480 2.272 1.664 H37 BQJ 81 BQJ H38 H38 H 0 1 N N N 2.588 4.321 19.944 12.611 0.987 2.153 H38 BQJ 82 BQJ H39 H39 H 0 1 N N N 1.533 5.179 21.117 11.721 0.853 0.617 H39 BQJ 83 BQJ H40 H40 H 0 1 N N N -0.068 5.493 19.339 9.760 0.291 4.267 H40 BQJ 84 BQJ H41 H41 H 0 1 N N N 0.816 4.496 18.133 11.499 0.669 4.222 H41 BQJ 85 BQJ H42 H42 H 0 1 N N N -0.876 4.083 18.573 10.303 1.935 3.854 H42 BQJ 86 BQJ H43 H43 H 0 1 N N N 3.726 -3.279 9.469 -0.018 1.675 -0.003 H43 BQJ 87 BQJ H44 H44 H 0 1 N N N 3.975 -2.202 7.237 -1.010 3.924 -0.085 H44 BQJ 88 BQJ H45 H45 H 0 1 N N N 7.623 -1.772 10.591 -3.938 -0.048 0.085 H45 BQJ 89 BQJ H46 H46 H 0 1 N N N 9.481 -0.449 10.535 -5.851 0.036 -0.791 H46 BQJ 90 BQJ H47 H47 H 0 1 N N N 10.347 0.776 9.546 -5.839 0.106 0.988 H47 BQJ 91 BQJ H48 H48 H 0 1 N N N 8.347 2.193 9.495 -8.106 1.066 -0.817 H48 BQJ 92 BQJ H49 H49 H 0 1 N N N 7.416 0.949 10.397 -8.094 1.136 0.962 H49 BQJ 93 BQJ H50 H50 H 0 1 N N N 7.280 4.324 13.521 -11.209 -2.349 -0.308 H50 BQJ 94 BQJ H51 H51 H 0 1 N N N 8.180 2.885 14.109 -9.626 -2.803 -0.987 H51 BQJ 95 # 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 BQJ F46 C33 SING N N 1 BQJ F44 C33 SING N N 2 BQJ C33 F45 SING N N 3 BQJ C33 C21 SING N N 4 BQJ C21 C22 DOUB Y N 5 BQJ C21 C26 SING Y N 6 BQJ C22 C23 SING Y N 7 BQJ S19 C26 SING N N 8 BQJ S19 C17 SING N N 9 BQJ C26 C25 DOUB Y N 10 BQJ C23 C24 DOUB Y N 11 BQJ C17 C15 SING N N 12 BQJ C25 C24 SING Y N 13 BQJ C24 C42 SING N N 14 BQJ C15 N1 SING N N 15 BQJ C6 N1 SING N N 16 BQJ C6 C5 SING N N 17 BQJ C42 C47 SING Y N 18 BQJ C42 N44 DOUB Y N 19 BQJ N1 C2 SING N N 20 BQJ C51 C47 SING N N 21 BQJ C51 N54 SING N N 22 BQJ C2 C3 SING N N 23 BQJ C47 C46 DOUB Y N 24 BQJ N44 N45 SING Y N 25 BQJ O72 C68 DOUB N N 26 BQJ C5 C4 SING N N 27 BQJ N54 C68 SING N N 28 BQJ N54 C53 SING N N 29 BQJ C4 C3 SING N N 30 BQJ C68 C72 SING N N 31 BQJ C46 N45 SING Y N 32 BQJ C46 C54 SING N N 33 BQJ N45 C60 SING N N 34 BQJ C53 C54 SING N N 35 BQJ C62 C60 SING N N 36 BQJ C62 C64 SING N N 37 BQJ C72 C75 SING N N 38 BQJ C80 C75 SING N N 39 BQJ C80 C79 SING N N 40 BQJ C75 C76 SING N N 41 BQJ C79 N80 SING N N 42 BQJ C76 C77 SING N N 43 BQJ N80 C77 SING N N 44 BQJ N80 C87 SING N N 45 BQJ O87 C87 DOUB N N 46 BQJ C87 C89 SING N N 47 BQJ C93 N91 SING N N 48 BQJ C89 N91 SING N N 49 BQJ N91 C95 SING N N 50 BQJ C2 H2 SING N N 51 BQJ C2 H3 SING N N 52 BQJ C4 H4 SING N N 53 BQJ C4 H5 SING N N 54 BQJ C5 H6 SING N N 55 BQJ C5 H7 SING N N 56 BQJ C6 H8 SING N N 57 BQJ C6 H9 SING N N 58 BQJ C64 H10 SING N N 59 BQJ C64 H11 SING N N 60 BQJ C64 H12 SING N N 61 BQJ C62 H13 SING N N 62 BQJ C62 H14 SING N N 63 BQJ C60 H15 SING N N 64 BQJ C60 H16 SING N N 65 BQJ C51 H17 SING N N 66 BQJ C51 H18 SING N N 67 BQJ C53 H19 SING N N 68 BQJ C53 H20 SING N N 69 BQJ C54 H21 SING N N 70 BQJ C54 H22 SING N N 71 BQJ C72 H23 SING N N 72 BQJ C72 H24 SING N N 73 BQJ C75 H25 SING N N 74 BQJ C76 H26 SING N N 75 BQJ C76 H27 SING N N 76 BQJ C77 H28 SING N N 77 BQJ C77 H29 SING N N 78 BQJ C79 H30 SING N N 79 BQJ C79 H31 SING N N 80 BQJ C80 H32 SING N N 81 BQJ C80 H33 SING N N 82 BQJ C89 H34 SING N N 83 BQJ C89 H35 SING N N 84 BQJ C95 H37 SING N N 85 BQJ C95 H38 SING N N 86 BQJ C95 H39 SING N N 87 BQJ C93 H40 SING N N 88 BQJ C93 H41 SING N N 89 BQJ C93 H42 SING N N 90 BQJ C23 H43 SING N N 91 BQJ C22 H44 SING N N 92 BQJ C25 H45 SING N N 93 BQJ C17 H46 SING N N 94 BQJ C17 H47 SING N N 95 BQJ C15 H48 SING N N 96 BQJ C15 H49 SING N N 97 BQJ C3 H50 SING N N 98 BQJ C3 H51 SING N N 99 # 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 BQJ SMILES ACDLabs 12.01 "N1(CCCCC1)CCSc5c(ccc(c2nn(CCC)c4c2CN(C(CC3CCN(C(CN(C)C)=O)CC3)=O)CC4)c5)C(F)(F)F" BQJ InChI InChI 1.03 "InChI=1S/C34H49F3N6O2S/c1-4-13-43-29-12-18-42(31(44)21-25-10-16-41(17-11-25)32(45)24-39(2)3)23-27(29)33(38-43)26-8-9-28(34(35,36)37)30(22-26)46-20-19-40-14-6-5-7-15-40/h8-9,22,25H,4-7,10-21,23-24H2,1-3H3" BQJ InChIKey InChI 1.03 NUSUQUBVOSMEDW-UHFFFAOYSA-N BQJ SMILES_CANONICAL CACTVS 3.385 "CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C" BQJ SMILES CACTVS 3.385 "CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C" BQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(C)C" BQJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(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 BQJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(dimethylamino)-1-[4-(2-oxo-2-{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}ethyl)piperidin-1-yl]ethan-1-one" BQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-[2-(dimethylamino)ethanoyl]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 BQJ "Create component" 2017-08-23 RCSB BQJ "Initial release" 2017-12-20 RCSB #