data_B9Y # _chem_comp.id B9Y _chem_comp.name "1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H41 F4 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-07 _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 627.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9Y _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 5QC3 _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 B9Y C17 C1 C 0 1 N N N 48.286 -9.076 55.144 4.210 -0.634 -0.308 C17 B9Y 1 B9Y C15 C2 C 0 1 N N N 49.523 -8.195 55.018 5.511 -1.440 -0.327 C15 B9Y 2 B9Y C1 C3 C 0 1 N N N 52.354 -10.533 56.009 6.082 -5.070 0.495 C1 B9Y 3 B9Y C6 C4 C 0 1 N N N 51.147 -9.991 55.215 6.424 -3.654 0.025 C6 B9Y 4 B9Y C4 C5 C 0 1 N N N 51.790 -7.721 55.638 4.926 -2.686 1.665 C4 B9Y 5 B9Y C3 C6 C 0 1 N N N 52.964 -8.125 56.510 4.540 -4.072 2.185 C3 B9Y 6 B9Y C2 C7 C 0 1 N N N 53.439 -9.480 56.088 5.714 -5.034 1.981 C2 B9Y 7 B9Y C21 C8 C 0 1 Y N N 46.436 -6.955 54.892 2.927 1.780 -0.905 C21 B9Y 8 B9Y C23 C9 C 0 1 Y N N 46.490 -6.901 56.284 1.851 1.084 -0.372 C23 B9Y 9 B9Y C24 C10 C 0 1 Y N N 46.064 -5.756 56.971 0.604 1.697 -0.288 C24 B9Y 10 B9Y C25 C11 C 0 1 Y N N 45.571 -4.681 56.252 0.443 3.006 -0.738 C25 B9Y 11 B9Y C26 C12 C 0 1 Y N N 45.517 -4.736 54.878 1.518 3.693 -1.267 C26 B9Y 12 B9Y C27 C13 C 0 1 Y N N 45.944 -5.853 54.174 2.757 3.086 -1.352 C27 B9Y 13 B9Y C34 C14 C 0 1 N N N 45.857 -5.891 52.674 3.926 3.842 -1.929 C34 B9Y 14 B9Y C42 C15 C 0 1 Y N N 46.105 -5.714 58.450 -0.551 0.959 0.280 C42 B9Y 15 B9Y C44 C16 C 0 1 Y N N 45.796 -6.751 59.384 -1.590 1.509 1.043 C44 B9Y 16 B9Y C45 C17 C 0 1 Y N N 45.960 -6.202 60.612 -2.449 0.512 1.367 C45 B9Y 17 B9Y C53 C18 C 0 1 N N N 45.754 -6.933 61.918 -3.705 0.699 2.181 C53 B9Y 18 B9Y C54 C19 C 0 1 N N N 45.321 -8.389 61.651 -3.614 2.031 2.934 C54 B9Y 19 B9Y C56 C20 C 0 1 N N N 45.360 -8.151 59.224 -1.771 2.948 1.465 C56 B9Y 20 B9Y C62 C21 C 0 1 N N N 46.647 -3.896 61.468 -2.594 -1.953 0.950 C62 B9Y 21 B9Y C64 C22 C 0 1 N N S 48.114 -3.804 61.859 -3.560 -2.165 -0.217 C64 B9Y 22 B9Y C68 C23 C 0 1 N N N 48.931 -3.104 60.794 -4.299 -3.492 -0.033 C68 B9Y 23 B9Y C72 C24 C 0 1 N N N 50.356 -2.035 62.445 -6.296 -2.689 -1.141 C72 B9Y 24 B9Y C73 C25 C 0 1 N N N 51.778 -1.795 62.937 -7.156 -2.841 -2.398 C73 B9Y 25 B9Y C74 C26 C 0 1 N N N 52.653 -1.210 61.839 -7.756 -4.250 -2.433 C74 B9Y 26 B9Y C75 C27 C 0 1 N N N 52.558 -2.038 60.577 -6.623 -5.279 -2.397 C75 B9Y 27 B9Y C76 C28 C 0 1 N N N 51.108 -2.234 60.167 -5.778 -5.057 -1.140 C76 B9Y 28 B9Y C83 C29 C 0 1 N N N 43.228 -8.733 60.338 -3.918 4.118 1.684 C83 B9Y 29 B9Y C87 C30 C 0 1 N N N 42.468 -9.023 61.655 -5.307 4.228 2.258 C87 B9Y 30 B9Y F13 F1 F 0 1 N N N 54.048 -9.361 54.819 6.814 -4.592 2.725 F13 B9Y 31 B9Y F36 F2 F 0 1 N N N 45.099 -4.943 52.195 3.513 5.124 -2.305 F36 B9Y 32 B9Y F38 F3 F 0 1 N N N 47.021 -5.865 52.083 4.937 3.941 -0.967 F38 B9Y 33 B9Y F40 F4 F 0 1 N N N 45.266 -6.997 52.244 4.413 3.161 -3.050 F40 B9Y 34 B9Y N46 N1 N 0 1 Y N N 46.344 -4.922 60.437 -1.975 -0.630 0.837 N46 B9Y 35 B9Y N47 N2 N 0 1 Y N N 46.434 -4.582 59.079 -0.787 -0.333 0.153 N47 B9Y 36 B9Y N5 N3 N 0 1 N N N 50.696 -8.690 55.740 5.269 -2.774 0.240 N5 B9Y 37 B9Y N55 N4 N 0 1 N N N 44.549 -8.462 60.399 -3.133 3.073 2.015 N55 B9Y 38 B9Y N70 N5 N 0 1 N N N 50.315 -2.871 61.236 -5.227 -3.695 -1.154 N70 B9Y 39 B9Y O66 O1 O 0 1 N N N 48.682 -5.093 62.167 -2.827 -2.194 -1.444 O66 B9Y 40 B9Y O85 O2 O 0 1 N N N 42.621 -8.768 59.291 -3.507 4.969 0.924 O85 B9Y 41 B9Y O89 O3 O 0 1 N N N 41.057 -8.873 61.489 -5.936 5.411 1.760 O89 B9Y 42 B9Y S19 S1 S 0 1 N N N 46.989 -8.417 54.055 4.509 1.013 -1.008 S19 B9Y 43 B9Y H1 H1 H 0 1 N N N 47.933 -9.071 56.186 3.455 -1.150 -0.902 H1 B9Y 44 B9Y H2 H2 H 0 1 N N N 48.533 -10.105 54.845 3.859 -0.534 0.719 H2 B9Y 45 B9Y H3 H3 H 0 1 N N N 49.783 -8.118 53.952 5.862 -1.540 -1.354 H3 B9Y 46 B9Y H4 H4 H 0 1 N N N 49.275 -7.197 55.408 6.266 -0.925 0.267 H4 B9Y 47 B9Y H5 H5 H 0 1 N N N 52.031 -10.799 57.026 5.238 -5.451 -0.079 H5 B9Y 48 B9Y H6 H6 H 0 1 N N N 52.750 -11.427 55.504 6.945 -5.720 0.350 H6 B9Y 49 B9Y H7 H7 H 0 1 N N N 50.319 -10.712 55.287 7.277 -3.279 0.590 H7 B9Y 50 B9Y H8 H8 H 0 1 N N N 51.438 -9.870 54.161 6.673 -3.675 -1.036 H8 B9Y 51 B9Y H9 H9 H 0 1 N N N 52.123 -7.665 54.591 4.087 -2.002 1.795 H9 B9Y 52 B9Y H10 H10 H 0 1 N N N 51.426 -6.734 55.960 5.786 -2.315 2.223 H10 B9Y 53 B9Y H11 H11 H 0 1 N N N 53.779 -7.395 56.393 4.301 -4.009 3.246 H11 B9Y 54 B9Y H12 H12 H 0 1 N N N 52.648 -8.156 57.563 3.671 -4.437 1.637 H12 B9Y 55 B9Y H13 H13 H 0 1 N N N 54.188 -9.822 56.818 5.428 -6.033 2.310 H13 B9Y 56 B9Y H14 H14 H 0 1 N N N 46.864 -7.749 56.838 1.980 0.070 -0.025 H14 B9Y 57 B9Y H15 H15 H 0 1 N N N 45.228 -3.798 56.770 -0.524 3.484 -0.674 H15 B9Y 58 B9Y H16 H16 H 0 1 N N N 45.132 -3.887 54.333 1.391 4.707 -1.615 H16 B9Y 59 B9Y H17 H17 H 0 1 N N N 46.695 -6.932 62.487 -4.571 0.712 1.518 H17 B9Y 60 B9Y H18 H18 H 0 1 N N N 44.973 -6.423 62.501 -3.804 -0.120 2.893 H18 B9Y 61 B9Y H19 H19 H 0 1 N N N 44.697 -8.743 62.485 -4.599 2.305 3.312 H19 B9Y 62 B9Y H20 H20 H 0 1 N N N 46.214 -9.025 61.566 -2.919 1.931 3.768 H20 B9Y 63 B9Y H21 H21 H 0 1 N N N 44.762 -8.262 58.308 -1.037 3.206 2.228 H21 B9Y 64 B9Y H22 H22 H 0 1 N N N 46.233 -8.819 59.175 -1.658 3.605 0.602 H22 B9Y 65 B9Y H23 H23 H 0 1 N N N 46.334 -2.916 61.079 -3.141 -2.019 1.890 H23 B9Y 66 B9Y H24 H24 H 0 1 N N N 46.066 -4.135 62.371 -1.820 -2.720 0.924 H24 B9Y 67 B9Y H25 H25 H 0 1 N N N 48.167 -3.184 62.766 -4.282 -1.348 -0.245 H25 B9Y 68 B9Y H26 H26 H 0 1 N N N 48.462 -2.136 60.564 -3.578 -4.309 -0.006 H26 B9Y 69 B9Y H27 H27 H 0 1 N N N 48.946 -3.728 59.888 -4.859 -3.470 0.902 H27 B9Y 70 B9Y H28 H28 H 0 1 N N N 49.892 -1.064 62.219 -5.857 -1.692 -1.120 H28 B9Y 71 B9Y H29 H29 H 0 1 N N N 49.787 -2.537 63.241 -6.918 -2.831 -0.257 H29 B9Y 72 B9Y H30 H30 H 0 1 N N N 52.209 -2.752 63.267 -7.960 -2.104 -2.380 H30 B9Y 73 B9Y H31 H31 H 0 1 N N N 51.750 -1.094 63.784 -6.539 -2.685 -3.282 H31 B9Y 74 B9Y H32 H32 H 0 1 N N N 53.698 -1.193 62.181 -8.404 -4.392 -1.569 H32 B9Y 75 B9Y H33 H33 H 0 1 N N N 52.322 -0.184 61.623 -8.335 -4.377 -3.348 H33 B9Y 76 B9Y H34 H34 H 0 1 N N N 53.018 -3.021 60.755 -7.044 -6.284 -2.378 H34 B9Y 77 B9Y H35 H35 H 0 1 N N N 53.095 -1.523 59.767 -5.997 -5.163 -3.282 H35 B9Y 78 B9Y H36 H36 H 0 1 N N N 50.668 -1.253 59.935 -6.402 -5.187 -0.256 H36 B9Y 79 B9Y H37 H37 H 0 1 N N N 51.075 -2.872 59.271 -4.962 -5.779 -1.118 H37 B9Y 80 B9Y H38 H38 H 0 1 N N N 42.683 -10.054 61.972 -5.892 3.355 1.964 H38 B9Y 81 B9Y H39 H39 H 0 1 N N N 42.813 -8.322 62.429 -5.249 4.277 3.345 H39 B9Y 82 B9Y H42 H42 H 0 1 N N N 48.159 -5.519 62.836 -2.165 -2.898 -1.489 H42 B9Y 83 B9Y H43 H43 H 0 1 N N N 40.857 -8.750 60.568 -6.835 5.546 2.089 H43 B9Y 84 # 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 B9Y F38 C34 SING N N 1 B9Y F36 C34 SING N N 2 B9Y F40 C34 SING N N 3 B9Y C34 C27 SING N N 4 B9Y S19 C21 SING N N 5 B9Y S19 C17 SING N N 6 B9Y C27 C26 DOUB Y N 7 B9Y C27 C21 SING Y N 8 B9Y F13 C2 SING N N 9 B9Y C26 C25 SING Y N 10 B9Y C21 C23 DOUB Y N 11 B9Y C15 C17 SING N N 12 B9Y C15 N5 SING N N 13 B9Y C6 N5 SING N N 14 B9Y C6 C1 SING N N 15 B9Y C4 N5 SING N N 16 B9Y C4 C3 SING N N 17 B9Y C1 C2 SING N N 18 B9Y C2 C3 SING N N 19 B9Y C25 C24 DOUB Y N 20 B9Y C23 C24 SING Y N 21 B9Y C24 C42 SING N N 22 B9Y C42 N47 DOUB Y N 23 B9Y C42 C44 SING Y N 24 B9Y N47 N46 SING Y N 25 B9Y C56 C44 SING N N 26 B9Y C56 N55 SING N N 27 B9Y O85 C83 DOUB N N 28 B9Y C44 C45 DOUB Y N 29 B9Y C76 C75 SING N N 30 B9Y C76 N70 SING N N 31 B9Y C83 N55 SING N N 32 B9Y C83 C87 SING N N 33 B9Y N55 C54 SING N N 34 B9Y N46 C45 SING Y N 35 B9Y N46 C62 SING N N 36 B9Y C75 C74 SING N N 37 B9Y C45 C53 SING N N 38 B9Y C68 N70 SING N N 39 B9Y C68 C64 SING N N 40 B9Y N70 C72 SING N N 41 B9Y C62 C64 SING N N 42 B9Y O89 C87 SING N N 43 B9Y C54 C53 SING N N 44 B9Y C74 C73 SING N N 45 B9Y C64 O66 SING N N 46 B9Y C72 C73 SING N N 47 B9Y C17 H1 SING N N 48 B9Y C17 H2 SING N N 49 B9Y C15 H3 SING N N 50 B9Y C15 H4 SING N N 51 B9Y C1 H5 SING N N 52 B9Y C1 H6 SING N N 53 B9Y C6 H7 SING N N 54 B9Y C6 H8 SING N N 55 B9Y C4 H9 SING N N 56 B9Y C4 H10 SING N N 57 B9Y C3 H11 SING N N 58 B9Y C3 H12 SING N N 59 B9Y C2 H13 SING N N 60 B9Y C23 H14 SING N N 61 B9Y C25 H15 SING N N 62 B9Y C26 H16 SING N N 63 B9Y C53 H17 SING N N 64 B9Y C53 H18 SING N N 65 B9Y C54 H19 SING N N 66 B9Y C54 H20 SING N N 67 B9Y C56 H21 SING N N 68 B9Y C56 H22 SING N N 69 B9Y C62 H23 SING N N 70 B9Y C62 H24 SING N N 71 B9Y C64 H25 SING N N 72 B9Y C68 H26 SING N N 73 B9Y C68 H27 SING N N 74 B9Y C72 H28 SING N N 75 B9Y C72 H29 SING N N 76 B9Y C73 H30 SING N N 77 B9Y C73 H31 SING N N 78 B9Y C74 H32 SING N N 79 B9Y C74 H33 SING N N 80 B9Y C75 H34 SING N N 81 B9Y C75 H35 SING N N 82 B9Y C76 H36 SING N N 83 B9Y C76 H37 SING N N 84 B9Y C87 H38 SING N N 85 B9Y C87 H39 SING N N 86 B9Y O66 H42 SING N N 87 B9Y O89 H43 SING N N 88 # 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 B9Y SMILES ACDLabs 12.01 "C(CN1CCC(CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(O)CN4CCCCC4)ccc5C(F)(F)F" B9Y InChI InChI 1.03 "InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1" B9Y InChIKey InChI 1.03 QFMAXTIVGRIBEI-QHCPKHFHSA-N B9Y SMILES_CANONICAL CACTVS 3.385 "OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1" B9Y SMILES CACTVS 3.385 "OCC(=O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1" B9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F" B9Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)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 B9Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one" B9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[3-[2-(4-fluoranylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2~{S})-2-oxidanyl-3-piperidin-1-yl-propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanyl-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 B9Y "Create component" 2017-08-07 RCSB B9Y "Initial release" 2017-12-20 RCSB #