data_B9S # _chem_comp.id B9S _chem_comp.name "(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 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 651.758 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9S _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 5QC1 _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 B9S C1 C1 C 0 1 Y N N 43.311 -7.674 36.420 9.379 1.080 -1.046 C1 B9S 1 B9S C2 C2 C 0 1 Y N N 43.361 -8.909 35.837 9.285 1.349 -2.400 C2 B9S 2 B9S C3 C3 C 0 1 Y N N 42.523 -9.929 36.188 8.175 2.011 -2.898 C3 B9S 3 B9S C4 C4 C 0 1 Y N N 41.588 -9.697 37.177 7.163 2.402 -2.043 C4 B9S 4 B9S C5 C5 C 0 1 Y N N 41.495 -8.463 37.799 7.258 2.134 -0.690 C5 B9S 5 B9S C6 C6 C 0 1 Y N N 42.367 -7.459 37.408 8.366 1.472 -0.192 C6 B9S 6 B9S C15 C7 C 0 1 N N N 40.464 -8.225 38.883 6.154 2.561 0.242 C15 B9S 7 B9S C21 C8 C 0 1 Y N N 38.079 -6.642 40.341 3.066 0.743 1.335 C21 B9S 8 B9S C23 C9 C 0 1 Y N N 39.048 -6.506 41.336 1.903 0.798 0.594 C23 B9S 9 B9S C24 C10 C 0 1 Y N N 39.055 -5.419 42.204 0.983 -0.246 0.667 C24 B9S 10 B9S C25 C11 C 0 1 Y N N 38.053 -4.461 42.081 1.243 -1.340 1.490 C25 B9S 11 B9S C26 C12 C 0 1 Y N N 37.084 -4.587 41.098 2.409 -1.385 2.226 C26 B9S 12 B9S C27 C13 C 0 1 Y N N 37.086 -5.661 40.218 3.319 -0.346 2.149 C27 B9S 13 B9S C34 C14 C 0 1 N N N 35.999 -5.762 39.178 4.591 -0.401 2.955 C34 B9S 14 B9S C19 C15 C 0 1 N N N 38.120 -7.838 39.413 4.065 1.868 1.251 C19 B9S 15 B9S C42 C16 C 0 1 Y N N 40.099 -5.338 43.264 -0.270 -0.192 -0.126 C42 B9S 16 B9S C44 C17 C 0 1 Y N N 40.576 -6.385 44.099 -0.925 -1.284 -0.712 C44 B9S 17 B9S C45 C18 C 0 1 Y N N 41.501 -5.805 44.906 -2.031 -0.822 -1.345 C45 B9S 18 B9S C53 C19 C 0 1 N N N 42.290 -6.517 45.959 -3.010 -1.690 -2.095 C53 B9S 19 B9S C54 C20 C 0 1 N N N 41.924 -8.000 45.982 -2.342 -3.035 -2.406 C54 B9S 20 B9S C56 C21 C 0 1 N N N 40.232 -7.847 44.191 -0.517 -2.738 -0.681 C56 B9S 21 B9S C66 C22 C 0 1 N N N 40.243 -10.839 46.064 -3.373 -4.366 0.762 C66 B9S 22 B9S C69 C23 C 0 1 N N N 42.419 -3.476 45.179 -3.108 1.410 -1.699 C69 B9S 23 B9S C71 C24 C 0 1 N N S 43.815 -3.319 44.582 -4.238 1.542 -0.676 C71 B9S 24 B9S C74 C25 C 0 1 N N N 43.776 -2.589 43.246 -5.372 2.379 -1.273 C74 B9S 25 B9S C78 C26 C 0 1 N N N 44.977 -1.888 41.279 -7.452 3.491 -0.730 C78 B9S 26 B9S C79 C27 C 0 1 N N N 46.316 -1.878 40.565 -8.486 3.703 0.378 C79 B9S 27 B9S C80 C28 C 0 1 N N N 47.279 -0.985 41.350 -9.167 2.369 0.696 C80 B9S 28 B9S C81 C29 C 0 1 N N N 47.384 -1.521 42.781 -8.103 1.347 1.105 C81 B9S 29 B9S C82 C30 C 0 1 N N N 46.003 -1.587 43.416 -7.080 1.203 -0.024 C82 B9S 30 B9S C89 C31 C 0 1 N N N 46.743 0.445 41.379 -9.910 1.866 -0.543 C89 B9S 31 B9S C91 C32 C 0 1 N N N 48.661 -0.993 40.678 -10.160 2.563 1.844 C91 B9S 32 B9S F13 F1 F 0 1 N N N 44.285 -9.135 34.864 10.275 0.967 -3.236 F13 B9S 33 B9S F36 F2 F 0 1 N N N 35.161 -4.720 39.208 4.624 -1.588 3.695 F36 B9S 34 B9S F38 F3 F 0 1 N N N 36.438 -5.863 37.934 5.692 -0.359 2.093 F38 B9S 35 B9S F40 F4 F 0 1 N N N 35.237 -6.841 39.368 4.639 0.693 3.826 F40 B9S 36 B9S N17 N1 N 0 1 N N N 39.159 -7.776 38.377 5.159 1.486 0.348 N17 B9S 37 B9S N46 N2 N 0 1 Y N N 41.568 -4.497 44.568 -2.077 0.512 -1.174 N46 B9S 38 B9S N47 N3 N 0 1 Y N N 40.702 -4.174 43.557 -0.969 0.891 -0.403 N47 B9S 39 B9S N55 N4 N 0 1 N N N 40.503 -8.179 45.604 -1.652 -3.521 -1.202 N55 B9S 40 B9S N78 N5 N 0 1 N N N 45.103 -2.438 42.631 -6.456 2.506 -0.290 N78 B9S 41 B9S O64 O1 O 0 1 N N N 38.287 -9.140 46.098 -0.969 -5.383 0.208 O64 B9S 42 B9S O68 O2 O 0 1 N N N 39.990 -8.993 47.855 -2.754 -5.673 -1.480 O68 B9S 43 B9S O74 O3 O 0 1 N N N 44.528 -4.559 44.505 -3.743 2.182 0.502 O74 B9S 44 B9S S62 S1 S 0 1 N N N 39.653 -9.247 46.493 -2.138 -4.914 -0.449 S62 B9S 45 B9S H1 H1 H 0 1 N N N 43.989 -6.889 36.118 10.242 0.560 -0.657 H1 B9S 46 B9S H2 H2 H 0 1 N N N 42.590 -10.892 35.704 8.101 2.222 -3.955 H2 B9S 47 B9S H3 H3 H 0 1 N N N 40.918 -10.491 37.471 6.298 2.919 -2.431 H3 B9S 48 B9S H4 H4 H 0 1 N N N 42.308 -6.491 37.883 8.436 1.258 0.864 H4 B9S 49 B9S H5 H5 H 0 1 N N N 40.317 -9.166 39.433 6.571 2.769 1.228 H5 B9S 50 B9S H6 H6 H 0 1 N N N 40.853 -7.457 39.568 5.677 3.460 -0.148 H6 B9S 51 B9S H7 H7 H 0 1 N N N 39.811 -7.264 41.435 1.706 1.648 -0.042 H7 B9S 52 B9S H8 H8 H 0 1 N N N 38.030 -3.616 42.754 0.533 -2.152 1.551 H8 B9S 53 B9S H9 H9 H 0 1 N N N 36.313 -3.836 41.015 2.612 -2.233 2.864 H9 B9S 54 B9S H10 H10 H 0 1 N N N 37.143 -7.918 38.914 3.574 2.762 0.868 H10 B9S 55 B9S H11 H11 H 0 1 N N N 38.296 -8.738 40.021 4.467 2.071 2.244 H11 B9S 56 B9S H12 H12 H 0 1 N N N 43.363 -6.411 45.742 -3.896 -1.855 -1.482 H12 B9S 57 B9S H13 H13 H 0 1 N N N 42.069 -6.073 46.941 -3.294 -1.200 -3.026 H13 B9S 58 B9S H14 H14 H 0 1 N N N 42.084 -8.399 46.995 -3.101 -3.758 -2.707 H14 B9S 59 B9S H15 H15 H 0 1 N N N 42.561 -8.543 45.269 -1.621 -2.906 -3.213 H15 B9S 60 B9S H16 H16 H 0 1 N N N 39.174 -8.018 43.943 0.359 -2.891 -1.311 H16 B9S 61 B9S H17 H17 H 0 1 N N N 40.867 -8.443 43.519 -0.296 -3.039 0.343 H17 B9S 62 B9S H18 H18 H 0 1 N N N 39.697 -11.600 46.641 -4.196 -3.875 0.244 H18 B9S 63 B9S H19 H19 H 0 1 N N N 40.086 -11.011 44.989 -3.751 -5.229 1.311 H19 B9S 64 B9S H20 H20 H 0 1 N N N 41.317 -10.906 46.293 -2.912 -3.666 1.459 H20 B9S 65 B9S H21 H21 H 0 1 N N N 41.903 -2.509 45.086 -3.506 1.004 -2.629 H21 B9S 66 B9S H22 H22 H 0 1 N N N 42.535 -3.729 46.243 -2.673 2.391 -1.888 H22 B9S 67 B9S H23 H23 H 0 1 N N N 44.371 -2.666 45.271 -4.614 0.552 -0.420 H23 B9S 68 B9S H24 H24 H 0 1 N N N 43.349 -1.588 43.407 -4.996 3.370 -1.528 H24 B9S 69 B9S H25 H25 H 0 1 N N N 43.133 -3.156 42.556 -5.750 1.891 -2.171 H25 B9S 70 B9S H26 H26 H 0 1 N N N 44.597 -0.858 41.344 -7.952 3.127 -1.628 H26 B9S 71 B9S H27 H27 H 0 1 N N N 44.269 -2.504 40.705 -6.956 4.437 -0.949 H27 B9S 72 B9S H28 H28 H 0 1 N N N 46.717 -2.901 40.514 -7.989 4.081 1.272 H28 B9S 73 B9S H29 H29 H 0 1 N N N 46.190 -1.482 39.546 -9.234 4.423 0.045 H29 B9S 74 B9S H30 H30 H 0 1 N N N 47.824 -2.529 42.761 -7.600 1.687 2.010 H30 B9S 75 B9S H31 H31 H 0 1 N N N 48.026 -0.853 43.374 -8.577 0.383 1.292 H31 B9S 76 B9S H32 H32 H 0 1 N N N 45.583 -0.572 43.469 -6.313 0.487 0.269 H32 B9S 77 B9S H33 H33 H 0 1 N N N 46.094 -2.000 44.432 -7.581 0.850 -0.925 H33 B9S 78 B9S H34 H34 H 0 1 N N N 47.436 1.086 41.944 -9.202 1.726 -1.360 H34 B9S 79 B9S H35 H35 H 0 1 N N N 46.650 0.823 40.350 -10.394 0.916 -0.315 H35 B9S 80 B9S H36 H36 H 0 1 N N N 45.756 0.457 41.864 -10.663 2.597 -0.836 H36 B9S 81 B9S H37 H37 H 0 1 N N N 49.349 -0.350 41.246 -10.913 3.295 1.554 H37 B9S 82 B9S H38 H38 H 0 1 N N N 49.053 -2.021 40.657 -10.644 1.613 2.070 H38 B9S 83 B9S H39 H39 H 0 1 N N N 48.570 -0.614 39.649 -9.629 2.919 2.727 H39 B9S 84 B9S H40 H40 H 0 1 N N N 39.243 -6.832 38.059 4.805 1.230 -0.561 H40 B9S 85 B9S H43 H43 H 0 1 N N N 44.527 -4.979 45.357 -3.391 3.070 0.348 H43 B9S 86 # 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 B9S F13 C2 SING N N 1 B9S C2 C3 DOUB Y N 2 B9S C2 C1 SING Y N 3 B9S C3 C4 SING Y N 4 B9S C1 C6 DOUB Y N 5 B9S C4 C5 DOUB Y N 6 B9S C6 C5 SING Y N 7 B9S C5 C15 SING N N 8 B9S F38 C34 SING N N 9 B9S N17 C15 SING N N 10 B9S N17 C19 SING N N 11 B9S C34 F36 SING N N 12 B9S C34 F40 SING N N 13 B9S C34 C27 SING N N 14 B9S C19 C21 SING N N 15 B9S C27 C21 DOUB Y N 16 B9S C27 C26 SING Y N 17 B9S C21 C23 SING Y N 18 B9S C79 C78 SING N N 19 B9S C79 C80 SING N N 20 B9S C91 C80 SING N N 21 B9S C26 C25 DOUB Y N 22 B9S C78 N78 SING N N 23 B9S C23 C24 DOUB Y N 24 B9S C80 C89 SING N N 25 B9S C80 C81 SING N N 26 B9S C25 C24 SING Y N 27 B9S C24 C42 SING N N 28 B9S N78 C74 SING N N 29 B9S N78 C82 SING N N 30 B9S C81 C82 SING N N 31 B9S C74 C71 SING N N 32 B9S C42 N47 DOUB Y N 33 B9S C42 C44 SING Y N 34 B9S N47 N46 SING Y N 35 B9S C44 C56 SING N N 36 B9S C44 C45 DOUB Y N 37 B9S C56 N55 SING N N 38 B9S O74 C71 SING N N 39 B9S N46 C45 SING Y N 40 B9S N46 C69 SING N N 41 B9S C71 C69 SING N N 42 B9S C45 C53 SING N N 43 B9S N55 C54 SING N N 44 B9S N55 S62 SING N N 45 B9S C53 C54 SING N N 46 B9S C66 S62 SING N N 47 B9S O64 S62 DOUB N N 48 B9S S62 O68 DOUB N N 49 B9S C1 H1 SING N N 50 B9S C3 H2 SING N N 51 B9S C4 H3 SING N N 52 B9S C6 H4 SING N N 53 B9S C15 H5 SING N N 54 B9S C15 H6 SING N N 55 B9S C23 H7 SING N N 56 B9S C25 H8 SING N N 57 B9S C26 H9 SING N N 58 B9S C19 H10 SING N N 59 B9S C19 H11 SING N N 60 B9S C53 H12 SING N N 61 B9S C53 H13 SING N N 62 B9S C54 H14 SING N N 63 B9S C54 H15 SING N N 64 B9S C56 H16 SING N N 65 B9S C56 H17 SING N N 66 B9S C66 H18 SING N N 67 B9S C66 H19 SING N N 68 B9S C66 H20 SING N N 69 B9S C69 H21 SING N N 70 B9S C69 H22 SING N N 71 B9S C71 H23 SING N N 72 B9S C74 H24 SING N N 73 B9S C74 H25 SING N N 74 B9S C78 H26 SING N N 75 B9S C78 H27 SING N N 76 B9S C79 H28 SING N N 77 B9S C79 H29 SING N N 78 B9S C81 H30 SING N N 79 B9S C81 H31 SING N N 80 B9S C82 H32 SING N N 81 B9S C82 H33 SING N N 82 B9S C89 H34 SING N N 83 B9S C89 H35 SING N N 84 B9S C89 H36 SING N N 85 B9S C91 H37 SING N N 86 B9S C91 H38 SING N N 87 B9S C91 H39 SING N N 88 B9S N17 H40 SING N N 89 B9S O74 H43 SING N N 90 # 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 B9S SMILES ACDLabs 12.01 "c1cc(ccc1F)CNCc5cc(c2nn(c3c2CN(CC3)S(C)(=O)=O)CC(CN4CCC(C)(CC4)C)O)ccc5C(F)(F)F" B9S InChI InChI 1.03 "InChI=1S/C32H41F4N5O3S/c1-31(2)11-14-39(15-12-31)19-26(42)20-41-29-10-13-40(45(3,43)44)21-27(29)30(38-41)23-6-9-28(32(34,35)36)24(16-23)18-37-17-22-4-7-25(33)8-5-22/h4-9,16,26,37,42H,10-15,17-21H2,1-3H3/t26-/m0/s1" B9S InChIKey InChI 1.03 QCRLHLMORQICFX-SANMLTNESA-N B9S SMILES_CANONICAL CACTVS 3.385 "CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O" B9S SMILES CACTVS 3.385 "CC1(C)CCN(CC1)C[CH](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O" B9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)C[C@@H](Cn2c3c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C)O)C" B9S SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)CC(Cn2c3c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C)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 B9S "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol" B9S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9S "Create component" 2017-08-07 RCSB B9S "Initial release" 2017-12-20 RCSB #