data_BCJ # _chem_comp.id BCJ _chem_comp.name "(4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H49 F3 N6 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-08 _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 742.915 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BCJ _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 5QC6 _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 BCJ N1 N1 N 0 1 Y N N -4.144 -3.825 -11.956 -0.811 -0.121 0.725 N1 BCJ 1 BCJ C2 C1 C 0 1 Y N N -5.335 -3.746 -11.357 -1.435 -1.262 0.506 C2 BCJ 2 BCJ C3 C2 C 0 1 Y N N -6.317 -4.481 -12.068 -0.765 -2.260 1.227 C3 BCJ 3 BCJ C4 C3 C 0 1 Y N N -5.669 -5.004 -13.138 0.275 -1.684 1.878 C4 BCJ 4 BCJ N5 N2 N 0 1 Y N N -4.381 -4.605 -13.057 0.266 -0.369 1.589 N5 BCJ 5 BCJ C11 C4 C 0 1 N N N -6.297 -5.858 -14.197 1.249 -2.427 2.757 C11 BCJ 6 BCJ C10 C5 C 0 1 N N N -10.780 -6.269 -12.347 -0.305 -7.111 2.221 C10 BCJ 7 BCJ C12 C6 C 0 1 N N N -7.802 -5.943 -13.956 0.632 -3.775 3.150 C12 BCJ 8 BCJ C14 C7 C 0 1 N N N -7.776 -4.709 -11.816 -1.097 -3.731 1.305 C14 BCJ 9 BCJ C20 C8 C 0 1 Y N N -5.499 -2.991 -10.097 -2.631 -1.455 -0.351 C20 BCJ 10 BCJ C22 C9 C 0 1 N N N -3.298 -4.917 -13.988 1.216 0.628 2.088 C22 BCJ 11 BCJ C24 C10 C 0 1 N N S -3.195 -3.915 -15.133 2.401 0.730 1.125 C24 BCJ 12 BCJ C28 C11 C 0 1 N N N -2.600 -2.604 -14.654 3.451 1.678 1.707 C28 BCJ 13 BCJ C31 C12 C 0 1 Y N N -4.483 -2.960 -9.156 -2.784 -2.632 -1.082 C31 BCJ 14 BCJ C32 C13 C 0 1 Y N N -4.652 -2.268 -7.973 -3.897 -2.811 -1.879 C32 BCJ 15 BCJ C33 C14 C 0 1 Y N N -5.832 -1.593 -7.691 -4.862 -1.824 -1.957 C33 BCJ 16 BCJ C34 C15 C 0 1 Y N N -6.872 -1.625 -8.632 -4.718 -0.647 -1.232 C34 BCJ 17 BCJ C35 C16 C 0 1 Y N N -6.698 -2.326 -9.827 -3.605 -0.463 -0.424 C35 BCJ 18 BCJ C42 C17 C 0 1 N N N -1.268 -2.366 -16.625 5.431 0.513 0.944 C42 BCJ 19 BCJ C43 C18 C 0 1 N N N -0.810 -1.458 -17.764 6.549 0.533 -0.101 C43 BCJ 20 BCJ C44 C19 C 0 1 N N N -0.282 -0.139 -17.213 7.416 1.778 0.109 C44 BCJ 21 BCJ C45 C20 C 0 1 N N N -1.323 0.506 -16.316 6.533 3.026 0.015 C45 BCJ 22 BCJ C46 C21 C 0 1 N N N -1.731 -0.461 -15.214 5.416 2.934 1.057 C46 BCJ 23 BCJ C53 C22 C 0 1 N N N -5.977 -0.863 -6.385 -6.074 -2.026 -2.830 C53 BCJ 24 BCJ C63 C23 C 0 1 N N N -8.909 -0.144 -9.942 -5.308 1.900 -0.235 C63 BCJ 25 BCJ C65 C24 C 0 1 N N N -7.828 0.765 -10.500 -6.281 3.081 -0.214 C65 BCJ 26 BCJ C69 C25 C 0 1 N N N -9.731 1.917 -11.508 -6.771 5.169 0.910 C69 BCJ 27 BCJ C70 C26 C 0 1 N N N -10.231 3.263 -12.024 -6.250 6.161 1.952 C70 BCJ 28 BCJ C71 C27 C 0 1 N N N -9.406 3.766 -13.199 -4.949 6.790 1.446 C71 BCJ 29 BCJ C72 C28 C 0 1 N N N -7.931 3.715 -12.843 -3.931 5.680 1.165 C72 BCJ 30 BCJ C73 C29 C 0 1 N N N -7.525 2.355 -12.291 -4.519 4.702 0.146 C73 BCJ 31 BCJ C80 C30 C 0 1 N N N -9.833 5.160 -13.645 -4.391 7.738 2.509 C80 BCJ 32 BCJ C84 C31 C 0 1 N N N 1.525 1.329 -18.337 9.894 1.827 -0.652 C84 BCJ 33 BCJ C85 C32 C 0 1 N N S 1.350 2.533 -19.257 10.566 1.458 -1.993 C85 BCJ 34 BCJ C86 C33 C 0 1 N N N 0.192 2.113 -20.162 9.506 1.929 -3.016 C86 BCJ 35 BCJ C87 C34 C 0 1 N N N -0.618 1.192 -19.289 8.205 1.896 -2.244 C87 BCJ 36 BCJ F58 F1 F 0 1 N N N -5.878 0.459 -6.500 -6.120 -1.021 -3.802 F58 BCJ 37 BCJ F60 F2 F 0 1 N N N -7.154 -1.108 -5.813 -5.997 -3.276 -3.454 F60 BCJ 38 BCJ F62 F3 F 0 1 N N N -5.070 -1.250 -5.491 -7.230 -1.968 -2.044 F62 BCJ 39 BCJ N13 N3 N 0 1 N N N -8.079 -5.973 -12.505 0.042 -4.402 1.958 N13 BCJ 40 BCJ N32 N4 N 0 1 N N N -2.272 -1.707 -15.764 4.615 1.727 0.813 N32 BCJ 41 BCJ N70 N5 N 0 1 N N N -8.323 2.003 -11.117 -5.762 4.128 0.677 N70 BCJ 42 BCJ N85 N6 N 0 1 N N N 0.170 0.774 -18.273 8.452 1.833 -0.924 N85 BCJ 43 BCJ O10 O1 O 0 1 N N N -9.084 -7.079 -10.565 1.999 -5.838 1.786 O10 BCJ 44 BCJ O14 O2 O 0 1 N N N -9.090 -8.187 -12.756 0.308 -5.797 -0.019 O14 BCJ 45 BCJ O28 O3 O 0 1 N N N -4.475 -3.631 -15.708 1.949 1.235 -0.134 O28 BCJ 46 BCJ O96 O4 O 0 1 N N N -1.781 0.868 -19.450 7.100 1.923 -2.743 O96 BCJ 47 BCJ O98 O5 O 0 1 N N N 2.507 2.749 -20.069 10.779 0.048 -2.089 O98 BCJ 48 BCJ S64 S1 S 0 1 N N N -8.411 -0.783 -8.326 -5.950 0.608 -1.335 S64 BCJ 49 BCJ S98 S2 S 0 1 N N N -9.227 -6.995 -11.984 0.643 -5.825 1.362 S98 BCJ 50 BCJ H1 H1 H 0 1 N N N -5.862 -6.868 -14.159 2.178 -2.595 2.212 H1 BCJ 51 BCJ H2 H2 H 0 1 N N N -6.108 -5.414 -15.186 1.450 -1.842 3.655 H2 BCJ 52 BCJ H3 H3 H 0 1 N N N -10.901 -5.347 -11.759 -1.365 -6.992 1.997 H3 BCJ 53 BCJ H4 H4 H 0 1 N N N -10.831 -6.029 -13.419 0.028 -8.093 1.886 H4 BCJ 54 BCJ H5 H5 H 0 1 N N N -11.584 -6.975 -12.091 -0.148 -7.022 3.296 H5 BCJ 55 BCJ H6 H6 H 0 1 N N N -8.293 -5.066 -14.403 1.406 -4.425 3.558 H6 BCJ 56 BCJ H7 H7 H 0 1 N N N -8.194 -6.859 -14.421 -0.143 -3.616 3.899 H7 BCJ 57 BCJ H8 H8 H 0 1 N N N -8.375 -3.886 -12.233 -2.001 -3.877 1.896 H8 BCJ 58 BCJ H9 H9 H 0 1 N N N -7.975 -4.797 -10.738 -1.241 -4.132 0.302 H9 BCJ 59 BCJ H10 H10 H 0 1 N N N -3.475 -5.917 -14.411 0.722 1.596 2.160 H10 BCJ 60 BCJ H11 H11 H 0 1 N N N -2.348 -4.917 -13.434 1.574 0.328 3.073 H11 BCJ 61 BCJ H12 H12 H 0 1 N N N -2.532 -4.337 -15.902 2.840 -0.257 0.984 H12 BCJ 62 BCJ H13 H13 H 0 1 N N N -1.681 -2.818 -14.088 3.025 2.676 1.804 H13 BCJ 63 BCJ H14 H14 H 0 1 N N N -3.327 -2.104 -13.997 3.761 1.318 2.688 H14 BCJ 64 BCJ H15 H15 H 0 1 N N N -3.555 -3.479 -9.348 -2.032 -3.405 -1.024 H15 BCJ 65 BCJ H16 H16 H 0 1 N N N -3.849 -2.252 -7.251 -4.014 -3.724 -2.444 H16 BCJ 66 BCJ H17 H17 H 0 1 N N N -7.499 -2.355 -10.551 -3.492 0.449 0.144 H17 BCJ 67 BCJ H18 H18 H 0 1 N N N -1.710 -3.278 -17.053 4.804 -0.364 0.788 H18 BCJ 68 BCJ H19 H19 H 0 1 N N N -0.395 -2.635 -16.012 5.868 0.475 1.942 H19 BCJ 69 BCJ H20 H20 H 0 1 N N N -1.661 -1.257 -18.432 7.164 -0.360 0.007 H20 BCJ 70 BCJ H21 H21 H 0 1 N N N -0.011 -1.960 -18.329 6.114 0.557 -1.100 H21 BCJ 71 BCJ H22 H22 H 0 1 N N N 0.587 -0.377 -16.582 7.883 1.735 1.093 H22 BCJ 72 BCJ H23 H23 H 0 1 N N N -0.901 1.416 -15.864 7.136 3.914 0.206 H23 BCJ 73 BCJ H24 H24 H 0 1 N N N -2.207 0.770 -16.915 6.097 3.089 -0.981 H24 BCJ 74 BCJ H25 H25 H 0 1 N N N -0.849 -0.695 -14.600 5.852 2.885 2.055 H25 BCJ 75 BCJ H26 H26 H 0 1 N N N -2.499 0.016 -14.587 4.777 3.814 0.983 H26 BCJ 76 BCJ H27 H27 H 0 1 N N N -9.844 0.426 -9.836 -4.337 2.237 -0.597 H27 BCJ 77 BCJ H28 H28 H 0 1 N N N -9.069 -0.985 -10.632 -5.202 1.500 0.773 H28 BCJ 78 BCJ H29 H29 H 0 1 N N N -7.268 0.203 -11.262 -6.388 3.482 -1.222 H29 BCJ 79 BCJ H30 H30 H 0 1 N N N -7.153 1.039 -9.676 -7.253 2.745 0.149 H30 BCJ 80 BCJ H31 H31 H 0 1 N N N -10.331 1.620 -10.635 -7.690 4.709 1.273 H31 BCJ 81 BCJ H32 H32 H 0 1 N N N -9.840 1.163 -12.302 -6.972 5.694 -0.023 H32 BCJ 82 BCJ H33 H33 H 0 1 N N N -10.173 3.999 -11.209 -6.993 6.943 2.113 H33 BCJ 83 BCJ H34 H34 H 0 1 N N N -11.277 3.153 -12.346 -6.062 5.639 2.890 H34 BCJ 84 BCJ H35 H35 H 0 1 N N N -9.572 3.080 -14.043 -5.145 7.345 0.528 H35 BCJ 85 BCJ H36 H36 H 0 1 N N N -7.340 3.922 -13.747 -3.017 6.118 0.764 H36 BCJ 86 BCJ H37 H37 H 0 1 N N N -7.722 4.483 -12.084 -3.706 5.150 2.091 H37 BCJ 87 BCJ H38 H38 H 0 1 N N N -7.675 1.592 -13.069 -4.731 5.229 -0.784 H38 BCJ 88 BCJ H39 H39 H 0 1 N N N -6.463 2.385 -12.007 -3.803 3.903 -0.045 H39 BCJ 89 BCJ H40 H40 H 0 1 N N N -10.905 5.154 -13.893 -3.462 8.180 2.150 H40 BCJ 90 BCJ H41 H41 H 0 1 N N N -9.649 5.877 -12.832 -5.116 8.527 2.708 H41 BCJ 91 BCJ H42 H42 H 0 1 N N N -9.253 5.455 -14.532 -4.199 7.181 3.427 H42 BCJ 92 BCJ H43 H43 H 0 1 N N N 2.232 0.602 -18.764 10.132 1.080 0.106 H43 BCJ 93 BCJ H44 H44 H 0 1 N N N 1.875 1.638 -17.341 10.221 2.813 -0.324 H44 BCJ 94 BCJ H45 H45 H 0 1 N N N 1.081 3.428 -18.676 11.502 2.001 -2.123 H45 BCJ 95 BCJ H46 H46 H 0 1 N N N 0.561 1.586 -21.054 9.724 2.942 -3.353 H46 BCJ 96 BCJ H47 H47 H 0 1 N N N -0.402 2.986 -20.471 9.464 1.245 -3.864 H47 BCJ 97 BCJ H50 H50 H 0 1 N N N -4.870 -4.438 -16.017 1.545 2.112 -0.084 H50 BCJ 98 BCJ H51 H51 H 0 1 N N N 3.236 3.011 -19.519 11.198 -0.231 -2.914 H51 BCJ 99 # 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 BCJ C86 C87 SING N N 1 BCJ C86 C85 SING N N 2 BCJ O98 C85 SING N N 3 BCJ O96 C87 DOUB N N 4 BCJ C87 N85 SING N N 5 BCJ C85 C84 SING N N 6 BCJ C84 N85 SING N N 7 BCJ N85 C44 SING N N 8 BCJ C43 C44 SING N N 9 BCJ C43 C42 SING N N 10 BCJ C44 C45 SING N N 11 BCJ C42 N32 SING N N 12 BCJ C45 C46 SING N N 13 BCJ N32 C46 SING N N 14 BCJ N32 C28 SING N N 15 BCJ O28 C24 SING N N 16 BCJ C24 C28 SING N N 17 BCJ C24 C22 SING N N 18 BCJ C11 C12 SING N N 19 BCJ C11 C4 SING N N 20 BCJ C22 N5 SING N N 21 BCJ C12 N13 SING N N 22 BCJ C80 C71 SING N N 23 BCJ C71 C72 SING N N 24 BCJ C71 C70 SING N N 25 BCJ C4 N5 SING Y N 26 BCJ C4 C3 DOUB Y N 27 BCJ N5 N1 SING Y N 28 BCJ C72 C73 SING N N 29 BCJ O14 S98 DOUB N N 30 BCJ N13 S98 SING N N 31 BCJ N13 C14 SING N N 32 BCJ C10 S98 SING N N 33 BCJ C73 N70 SING N N 34 BCJ C3 C14 SING N N 35 BCJ C3 C2 SING Y N 36 BCJ C70 C69 SING N N 37 BCJ S98 O10 DOUB N N 38 BCJ N1 C2 DOUB Y N 39 BCJ C69 N70 SING N N 40 BCJ C2 C20 SING N N 41 BCJ N70 C65 SING N N 42 BCJ C65 C63 SING N N 43 BCJ C20 C35 DOUB Y N 44 BCJ C20 C31 SING Y N 45 BCJ C63 S64 SING N N 46 BCJ C35 C34 SING Y N 47 BCJ C31 C32 DOUB Y N 48 BCJ C34 S64 SING N N 49 BCJ C34 C33 DOUB Y N 50 BCJ C32 C33 SING Y N 51 BCJ C33 C53 SING N N 52 BCJ F58 C53 SING N N 53 BCJ C53 F60 SING N N 54 BCJ C53 F62 SING N N 55 BCJ C11 H1 SING N N 56 BCJ C11 H2 SING N N 57 BCJ C10 H3 SING N N 58 BCJ C10 H4 SING N N 59 BCJ C10 H5 SING N N 60 BCJ C12 H6 SING N N 61 BCJ C12 H7 SING N N 62 BCJ C14 H8 SING N N 63 BCJ C14 H9 SING N N 64 BCJ C22 H10 SING N N 65 BCJ C22 H11 SING N N 66 BCJ C24 H12 SING N N 67 BCJ C28 H13 SING N N 68 BCJ C28 H14 SING N N 69 BCJ C31 H15 SING N N 70 BCJ C32 H16 SING N N 71 BCJ C35 H17 SING N N 72 BCJ C42 H18 SING N N 73 BCJ C42 H19 SING N N 74 BCJ C43 H20 SING N N 75 BCJ C43 H21 SING N N 76 BCJ C44 H22 SING N N 77 BCJ C45 H23 SING N N 78 BCJ C45 H24 SING N N 79 BCJ C46 H25 SING N N 80 BCJ C46 H26 SING N N 81 BCJ C63 H27 SING N N 82 BCJ C63 H28 SING N N 83 BCJ C65 H29 SING N N 84 BCJ C65 H30 SING N N 85 BCJ C69 H31 SING N N 86 BCJ C69 H32 SING N N 87 BCJ C70 H33 SING N N 88 BCJ C70 H34 SING N N 89 BCJ C71 H35 SING N N 90 BCJ C72 H36 SING N N 91 BCJ C72 H37 SING N N 92 BCJ C73 H38 SING N N 93 BCJ C73 H39 SING N N 94 BCJ C80 H40 SING N N 95 BCJ C80 H41 SING N N 96 BCJ C80 H42 SING N N 97 BCJ C84 H43 SING N N 98 BCJ C84 H44 SING N N 99 BCJ C85 H45 SING N N 100 BCJ C86 H46 SING N N 101 BCJ C86 H47 SING N N 102 BCJ O28 H50 SING N N 103 BCJ O98 H51 SING N N 104 # 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 BCJ InChI InChI 1.03 "InChI=1S/C34H49F3N6O5S2/c1-23-5-10-39(11-6-23)15-16-49-31-17-24(3-4-29(31)34(35,36)37)33-28-22-41(50(2,47)48)14-9-30(28)43(38-33)21-27(45)19-40-12-7-25(8-13-40)42-20-26(44)18-32(42)46/h3-4,17,23,25-27,44-45H,5-16,18-22H2,1-2H3/t26-,27-/m0/s1" BCJ InChIKey InChI 1.03 CKJQVJQFVFWPOY-SVBPBHIXSA-N BCJ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1" BCJ SMILES CACTVS 3.385 "C[CH]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[CH](O)CN4CC[CH](CC4)N5C[CH](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1" BCJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(n3)C[C@H](CN5CCC(CC5)N6C[C@H](CC6=O)O)O)CCN(C4)S(=O)(=O)C" BCJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(n3)CC(CN5CCC(CC5)N6CC(CC6=O)O)O)CCN(C4)S(=O)(=O)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 BCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BCJ "Create component" 2017-08-08 RCSB BCJ "Initial release" 2017-12-20 RCSB #