data_BC7 # _chem_comp.id BC7 _chem_comp.name "2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H44 F3 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-08 _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 651.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BC7 _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 5QC4 _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 BC7 C1 C1 C 0 1 N N N 8.657 -6.631 12.070 1.029 5.904 -0.580 C1 BC7 1 BC7 C4 C2 C 0 1 N N N 7.898 -5.421 14.097 2.286 3.886 -1.177 C4 BC7 2 BC7 C5 C3 C 0 1 N N N 6.435 -5.121 14.425 2.634 2.880 -0.073 C5 BC7 3 BC7 C6 C4 C 0 1 Y N N 5.818 -4.306 13.330 1.388 2.116 0.299 C6 BC7 4 BC7 C8 C5 C 0 1 N N N 7.830 -4.330 11.884 -0.202 3.787 -0.739 C8 BC7 5 BC7 C9 C6 C 0 1 Y N N 5.477 -3.189 11.466 -0.763 1.561 0.517 C9 BC7 6 BC7 C12 C7 C 0 1 N N N 3.509 -3.876 14.254 2.439 0.160 1.458 C12 BC7 7 BC7 C13 C8 C 0 1 N N R 3.390 -2.526 14.950 2.888 -0.826 0.378 C13 BC7 8 BC7 C15 C9 C 0 1 N N N 2.034 -2.316 15.594 4.146 -1.559 0.849 C15 BC7 9 BC7 C17 C10 C 0 1 N N N 2.063 -0.999 17.631 5.110 -1.613 -1.372 C17 BC7 10 BC7 C19 C11 C 0 1 N N N 1.613 1.482 17.501 7.415 -1.618 -0.413 C19 BC7 11 BC7 C18 C12 C 0 1 N N N 1.403 0.193 18.299 6.280 -0.730 -0.931 C18 BC7 12 BC7 C20 C13 C 0 1 N N N 2.806 1.300 16.556 6.893 -2.480 0.740 C20 BC7 13 BC7 C22 C14 C 0 1 N N N 1.712 2.745 18.402 8.564 -0.739 0.086 C22 BC7 14 BC7 C23 C15 C 0 1 Y N N 5.611 -2.548 10.149 -2.244 1.607 0.426 C23 BC7 15 BC7 C24 C16 C 0 1 Y N N 4.665 -2.718 9.148 -2.910 2.828 0.496 C24 BC7 16 BC7 C25 C17 C 0 1 Y N N 4.828 -2.108 7.923 -4.288 2.870 0.410 C25 BC7 17 BC7 C26 C18 C 0 1 Y N N 5.933 -1.312 7.657 -5.010 1.703 0.255 C26 BC7 18 BC7 C27 C19 C 0 1 Y N N 6.899 -1.143 8.676 -4.354 0.479 0.184 C27 BC7 19 BC7 C28 C20 C 0 1 Y N N 6.724 -1.763 9.906 -2.969 0.430 0.264 C28 BC7 20 BC7 C21 C21 C 0 1 N N N 2.613 0.115 15.571 5.705 -3.312 0.250 C21 BC7 21 BC7 C30 C22 C 0 1 N N N 8.233 0.925 9.884 -3.993 -2.287 -0.049 C30 BC7 22 BC7 C31 C23 C 0 1 N N N 9.444 1.795 9.966 -4.635 -3.640 -0.216 C31 BC7 23 BC7 C34 C24 C 0 1 N N N 8.484 2.864 12.014 -2.398 -4.780 -0.176 C34 BC7 24 BC7 C35 C25 C 0 1 N N N 8.842 4.240 12.676 -1.984 -6.093 -0.887 C35 BC7 25 BC7 C36 C26 C 0 1 N N N 10.015 4.795 11.884 -3.128 -7.050 -0.461 C36 BC7 26 BC7 C37 C27 C 0 1 N N N 10.645 3.605 11.185 -4.361 -6.123 -0.428 C37 BC7 27 BC7 C38 C28 C 0 1 N N N 6.077 -0.673 6.308 -6.514 1.756 0.163 C38 BC7 28 BC7 C43 C29 C 0 1 N N N 8.951 -7.799 12.962 2.309 6.696 -0.671 C43 BC7 29 BC7 C44 C30 C 0 1 N N N 2.990 2.764 19.214 9.698 -1.627 0.603 C44 BC7 30 BC7 C45 C31 C 0 1 N N N 0.505 2.871 19.317 9.080 0.128 -1.064 C45 BC7 31 BC7 C7 C32 C 0 1 Y N N 6.438 -3.944 12.188 0.127 2.517 0.009 C7 BC7 32 BC7 F39 F1 F 0 1 N N N 7.200 -1.037 5.686 -6.925 1.222 -1.063 F39 BC7 33 BC7 F40 F2 F 0 1 N N N 5.117 -0.985 5.510 -7.071 1.010 1.207 F40 BC7 34 BC7 F41 F3 F 0 1 N N N 6.098 0.633 6.356 -6.940 3.085 0.259 F41 BC7 35 BC7 N10 N1 N 0 1 Y N N 4.329 -3.090 12.136 -0.049 0.612 1.091 N10 BC7 36 BC7 N11 N2 N 0 1 Y N N 4.562 -3.798 13.283 1.307 0.947 0.961 N11 BC7 37 BC7 N16 N3 N 0 1 N N N 1.839 -0.978 16.184 4.646 -2.417 -0.234 N16 BC7 38 BC7 N3 N4 N 0 1 N N N 8.157 -5.510 12.643 1.038 4.579 -0.823 N3 BC7 39 BC7 N33 N5 N 0 1 N N N 9.516 2.689 10.982 -3.869 -4.747 -0.269 N33 BC7 40 BC7 O14 O1 O 0 1 N N N 4.482 -2.402 15.878 1.847 -1.773 0.135 O14 BC7 41 BC7 O2 O2 O 0 1 N N N 8.861 -6.682 10.864 -0.007 6.460 -0.284 O2 BC7 42 BC7 O32 O3 O 0 1 N N N 10.333 1.686 9.132 -5.841 -3.732 -0.302 O32 BC7 43 BC7 O42 O4 O 0 1 N N N 1.749 3.908 17.555 8.097 0.101 1.143 O42 BC7 44 BC7 S29 S1 S 0 1 N N N 8.341 -0.154 8.444 -5.279 -1.008 -0.013 S29 BC7 45 BC7 H1 H1 H 0 1 N N N 8.172 -6.380 14.561 3.092 4.614 -1.274 H1 BC7 46 BC7 H2 H2 H 0 1 N N N 8.523 -4.619 14.516 2.155 3.359 -2.122 H2 BC7 47 BC7 H3 H3 H 0 1 N N N 6.382 -4.560 15.370 3.392 2.186 -0.437 H3 BC7 48 BC7 H4 H4 H 0 1 N N N 5.884 -6.067 14.529 3.013 3.411 0.799 H4 BC7 49 BC7 H5 H5 H 0 1 N N N 7.929 -4.542 10.809 -0.557 3.546 -1.741 H5 BC7 50 BC7 H6 H6 H 0 1 N N N 8.510 -3.511 12.161 -0.965 4.348 -0.199 H6 BC7 51 BC7 H7 H7 H 0 1 N N N 2.560 -4.120 13.753 2.135 -0.390 2.349 H7 BC7 52 BC7 H8 H8 H 0 1 N N N 3.744 -4.655 14.994 3.264 0.827 1.707 H8 BC7 53 BC7 H9 H9 H 0 1 N N N 3.507 -1.752 14.177 3.107 -0.282 -0.541 H9 BC7 54 BC7 H10 H10 H 0 1 N N N 1.261 -2.469 14.826 4.911 -0.832 1.119 H10 BC7 55 BC7 H11 H11 H 0 1 N N N 1.912 -3.064 16.391 3.905 -2.173 1.717 H11 BC7 56 BC7 H12 H12 H 0 1 N N N 1.640 -1.925 18.047 4.294 -0.983 -1.727 H12 BC7 57 BC7 H13 H13 H 0 1 N N N 3.145 -0.969 17.828 5.436 -2.273 -2.175 H13 BC7 58 BC7 H14 H14 H 0 1 N N N 0.723 1.615 16.869 7.771 -2.261 -1.218 H14 BC7 59 BC7 H15 H15 H 0 1 N N N 1.834 0.322 19.303 6.634 -0.145 -1.779 H15 BC7 60 BC7 H16 H16 H 0 1 N N N 0.324 -0.000 18.385 5.951 -0.060 -0.137 H16 BC7 61 BC7 H17 H17 H 0 1 N N N 3.707 1.114 17.158 7.685 -3.145 1.085 H17 BC7 62 BC7 H18 H18 H 0 1 N N N 2.938 2.224 15.974 6.575 -1.837 1.560 H18 BC7 63 BC7 H19 H19 H 0 1 N N N 3.796 -3.332 9.330 -2.349 3.743 0.617 H19 BC7 64 BC7 H20 H20 H 0 1 N N N 4.082 -2.252 7.156 -4.802 3.818 0.465 H20 BC7 65 BC7 H21 H21 H 0 1 N N N 7.464 -1.631 10.681 -2.457 -0.519 0.209 H21 BC7 66 BC7 H22 H22 H 0 1 N N N 3.601 -0.269 15.276 6.028 -3.965 -0.561 H22 BC7 67 BC7 H23 H23 H 0 1 N N N 2.078 0.475 14.680 5.322 -3.917 1.072 H23 BC7 68 BC7 H24 H24 H 0 1 N N N 7.336 1.557 9.799 -3.431 -2.263 0.885 H24 BC7 69 BC7 H25 H25 H 0 1 N N N 8.164 0.311 10.794 -3.318 -2.100 -0.884 H25 BC7 70 BC7 H26 H26 H 0 1 N N N 7.481 2.896 11.563 -2.084 -4.798 0.867 H26 BC7 71 BC7 H27 H27 H 0 1 N N N 8.528 2.051 12.753 -1.965 -3.919 -0.687 H27 BC7 72 BC7 H28 H28 H 0 1 N N N 9.126 4.095 13.729 -1.966 -5.962 -1.969 H28 BC7 73 BC7 H29 H29 H 0 1 N N N 7.984 4.926 12.619 -1.021 -6.448 -0.522 H29 BC7 74 BC7 H30 H30 H 0 1 N N N 10.742 5.271 12.559 -3.261 -7.843 -1.197 H30 BC7 75 BC7 H31 H31 H 0 1 N N N 9.664 5.531 11.145 -2.932 -7.471 0.525 H31 BC7 76 BC7 H32 H32 H 0 1 N N N 11.418 3.142 11.816 -4.917 -6.212 -1.362 H32 BC7 77 BC7 H33 H33 H 0 1 N N N 11.087 3.903 10.223 -5.003 -6.389 0.412 H33 BC7 78 BC7 H34 H34 H 0 1 N N N 9.350 -8.629 12.360 2.435 7.067 -1.688 H34 BC7 79 BC7 H35 H35 H 0 1 N N N 9.694 -7.505 13.718 2.266 7.537 0.020 H35 BC7 80 BC7 H36 H36 H 0 1 N N N 8.026 -8.120 13.462 3.151 6.055 -0.412 H36 BC7 81 BC7 H37 H37 H 0 1 N N N 3.017 3.672 19.834 10.054 -2.268 -0.203 H37 BC7 82 BC7 H38 H38 H 0 1 N N N 3.026 1.876 19.862 10.516 -1.001 0.959 H38 BC7 83 BC7 H39 H39 H 0 1 N N N 3.856 2.758 18.535 9.330 -2.245 1.423 H39 BC7 84 BC7 H40 H40 H 0 1 N N N 0.608 3.773 19.938 8.272 0.760 -1.433 H40 BC7 85 BC7 H41 H41 H 0 1 N N N -0.409 2.947 18.710 9.898 0.754 -0.709 H41 BC7 86 BC7 H42 H42 H 0 1 N N N 0.442 1.984 19.965 9.436 -0.513 -1.871 H42 BC7 87 BC7 H44 H44 H 0 1 N N N 4.426 -1.565 16.324 1.600 -2.294 0.911 H44 BC7 88 BC7 H45 H45 H 0 1 N N N 1.810 4.689 18.092 7.755 -0.382 1.908 H45 BC7 89 # 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 BC7 F40 C38 SING N N 1 BC7 F39 C38 SING N N 2 BC7 C38 F41 SING N N 3 BC7 C38 C26 SING N N 4 BC7 C26 C25 DOUB Y N 5 BC7 C26 C27 SING Y N 6 BC7 C25 C24 SING Y N 7 BC7 S29 C27 SING N N 8 BC7 S29 C30 SING N N 9 BC7 C27 C28 DOUB Y N 10 BC7 O32 C31 DOUB N N 11 BC7 C24 C23 DOUB Y N 12 BC7 C30 C31 SING N N 13 BC7 C28 C23 SING Y N 14 BC7 C31 N33 SING N N 15 BC7 C23 C9 SING N N 16 BC7 O2 C1 DOUB N N 17 BC7 N33 C37 SING N N 18 BC7 N33 C34 SING N N 19 BC7 C37 C36 SING N N 20 BC7 C9 N10 DOUB Y N 21 BC7 C9 C7 SING Y N 22 BC7 C36 C35 SING N N 23 BC7 C8 C7 SING N N 24 BC7 C8 N3 SING N N 25 BC7 C34 C35 SING N N 26 BC7 C1 N3 SING N N 27 BC7 C1 C43 SING N N 28 BC7 N10 N11 SING Y N 29 BC7 C7 C6 DOUB Y N 30 BC7 N3 C4 SING N N 31 BC7 N11 C6 SING Y N 32 BC7 N11 C12 SING N N 33 BC7 C6 C5 SING N N 34 BC7 C4 C5 SING N N 35 BC7 C12 C13 SING N N 36 BC7 C13 C15 SING N N 37 BC7 C13 O14 SING N N 38 BC7 C21 N16 SING N N 39 BC7 C21 C20 SING N N 40 BC7 C15 N16 SING N N 41 BC7 N16 C17 SING N N 42 BC7 C20 C19 SING N N 43 BC7 C19 C18 SING N N 44 BC7 C19 C22 SING N N 45 BC7 O42 C22 SING N N 46 BC7 C17 C18 SING N N 47 BC7 C22 C44 SING N N 48 BC7 C22 C45 SING N N 49 BC7 C4 H1 SING N N 50 BC7 C4 H2 SING N N 51 BC7 C5 H3 SING N N 52 BC7 C5 H4 SING N N 53 BC7 C8 H5 SING N N 54 BC7 C8 H6 SING N N 55 BC7 C12 H7 SING N N 56 BC7 C12 H8 SING N N 57 BC7 C13 H9 SING N N 58 BC7 C15 H10 SING N N 59 BC7 C15 H11 SING N N 60 BC7 C17 H12 SING N N 61 BC7 C17 H13 SING N N 62 BC7 C19 H14 SING N N 63 BC7 C18 H15 SING N N 64 BC7 C18 H16 SING N N 65 BC7 C20 H17 SING N N 66 BC7 C20 H18 SING N N 67 BC7 C24 H19 SING N N 68 BC7 C25 H20 SING N N 69 BC7 C28 H21 SING N N 70 BC7 C21 H22 SING N N 71 BC7 C21 H23 SING N N 72 BC7 C30 H24 SING N N 73 BC7 C30 H25 SING N N 74 BC7 C34 H26 SING N N 75 BC7 C34 H27 SING N N 76 BC7 C35 H28 SING N N 77 BC7 C35 H29 SING N N 78 BC7 C36 H30 SING N N 79 BC7 C36 H31 SING N N 80 BC7 C37 H32 SING N N 81 BC7 C37 H33 SING N N 82 BC7 C43 H34 SING N N 83 BC7 C43 H35 SING N N 84 BC7 C43 H36 SING N N 85 BC7 C44 H37 SING N N 86 BC7 C44 H38 SING N N 87 BC7 C44 H39 SING N N 88 BC7 C45 H40 SING N N 89 BC7 C45 H41 SING N N 90 BC7 C45 H42 SING N N 91 BC7 O14 H44 SING N N 92 BC7 O42 H45 SING N N 93 # 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 BC7 InChI InChI 1.03 "InChI=1S/C32H44F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h6-7,16,23-24,42,44H,4-5,8-15,17-20H2,1-3H3/t24-/m1/s1" BC7 InChIKey InChI 1.03 QMRXULKWYQUBRF-XMMPIXPASA-N BC7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1" BC7 SMILES CACTVS 3.385 "CC(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1" BC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1" BC7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1" # 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 BC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-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 BC7 "Create component" 2017-08-08 RCSB BC7 "Initial release" 2017-12-20 RCSB #