data_B8V
# 
_chem_comp.id                                    B8V 
_chem_comp.name                                  "(2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-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                               "C35 H46 F3 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-07 
_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                        657.832 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B8V 
_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        5QBX 
_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 
B8V C1  C1  C 0 1 Y N N 10.679 -5.367 -0.550 -3.265 2.013  -0.268 C1  B8V 1  
B8V C13 C2  C 0 1 N N N 7.197  -4.290 -2.857 -7.540 1.812  -0.168 C13 B8V 2  
B8V C2  C3  C 0 1 Y N N 10.650 -5.650 -1.913 -3.897 0.781  -0.127 C2  B8V 3  
B8V C23 C4  C 0 1 N N N 11.292 -5.469 -4.879 -4.707 -2.007 0.180  C23 B8V 4  
B8V C25 C5  C 0 1 N N N 11.595 -4.009 -5.143 -5.250 -3.429 0.339  C25 B8V 5  
B8V C29 C6  C 0 1 N N N 12.524 -4.248 -7.364 -4.596 -5.713 0.806  C29 B8V 6  
B8V C3  C7  C 0 1 Y N N 9.535  -5.310 -2.685 -5.283 0.717  -0.094 C3  B8V 7  
B8V C30 C8  C 0 1 N N N 13.390 -3.580 -8.408 -3.392 -6.633 1.019  C30 B8V 8  
B8V C31 C9  C 0 1 N N N 14.650 -3.070 -7.811 -2.579 -6.711 -0.276 C31 B8V 9  
B8V C32 C10 C 0 1 N N N 14.364 -2.022 -6.776 -2.147 -5.300 -0.684 C32 B8V 10 
B8V C33 C11 C 0 1 N N N 13.108 -2.344 -6.004 -3.387 -4.419 -0.848 C33 B8V 11 
B8V C4  C12 C 0 1 Y N N 8.432  -4.678 -2.081 -6.035 1.882  -0.203 C4  B8V 12 
B8V C40 C13 C 0 1 Y N N 11.861 -5.731 0.274  -1.783 2.087  -0.309 C40 B8V 13 
B8V C42 C14 C 0 1 Y N N 12.685 -6.890 0.212  -0.987 3.055  0.318  C42 B8V 14 
B8V C43 C15 C 0 1 Y N N 13.608 -6.716 1.190  0.311  2.774  0.037  C43 B8V 15 
B8V C5  C16 C 0 1 Y N N 8.487  -4.416 -0.719 -5.405 3.104  -0.343 C5  B8V 16 
B8V C51 C17 C 0 1 N N N 14.689 -7.673 1.516  1.463  3.608  0.542  C51 B8V 17 
B8V C52 C18 C 0 1 N N N 14.427 -8.985 0.857  0.895  4.949  1.028  C52 B8V 18 
B8V C54 C19 C 0 1 N N N 12.692 -8.123 -0.648 -1.421 4.222  1.168  C54 B8V 19 
B8V C6  C20 C 0 1 Y N N 9.584  -4.752 0.036  -4.026 3.175  -0.375 C6  B8V 20 
B8V C60 C21 C 0 1 N N N 14.060 -4.888 2.897  1.546  1.028  -1.260 C60 B8V 21 
B8V C62 C22 C 0 1 N N S 15.194 -4.001 2.396  2.040  -0.022 -0.262 C62 B8V 22 
B8V C66 C23 C 0 1 N N N 14.628 -2.697 1.850  3.364  -0.609 -0.754 C66 B8V 23 
B8V C70 C24 C 0 1 N N N 16.994 -1.881 1.633  4.880  -2.448 -0.327 C70 B8V 24 
B8V C71 C25 C 0 1 N N N 17.820 -0.584 1.631  6.068  -1.650 -0.871 C71 B8V 25 
B8V C72 C26 C 0 1 N N N 17.101 0.515  0.854  6.707  -0.854 0.270  C72 B8V 26 
B8V C73 C27 C 0 1 N N N 16.294 -0.115 -0.267 5.652  0.062  0.897  C73 B8V 27 
B8V C74 C28 C 0 1 N N N 15.227 -1.054 0.268  4.476  -0.786 1.389  C74 B8V 28 
B8V C81 C29 C 0 1 Y N N 18.024 1.629  0.358  7.841  -0.021 -0.271 C81 B8V 29 
B8V C83 C30 C 0 1 Y N N 18.959 1.428  -0.714 9.130  -0.212 0.205  C83 B8V 30 
B8V C84 C31 C 0 1 Y N N 19.783 2.456  -1.149 10.172 0.556  -0.295 C84 B8V 31 
B8V C85 C32 C 0 1 Y N N 19.699 3.694  -0.539 9.923  1.509  -1.264 C85 B8V 32 
B8V C86 C33 C 0 1 Y N N 18.806 3.910  0.492  8.637  1.696  -1.736 C86 B8V 33 
B8V C87 C34 C 0 1 Y N N 17.977 2.891  0.936  7.598  0.928  -1.244 C87 B8V 34 
B8V C96 C35 C 0 1 N N N 19.684 0.016  -2.499 10.724 -1.290 1.601  C96 B8V 35 
B8V F17 F1  F 0 1 N N N 6.737  -5.321 -3.658 -7.952 1.254  1.047  F17 B8V 36 
B8V F19 F2  F 0 1 N N N 6.172  -3.952 -2.052 -8.069 3.101  -0.293 F19 B8V 37 
B8V F21 F3  F 0 1 N N N 7.411  -3.217 -3.700 -7.994 1.016  -1.225 F21 B8V 38 
B8V N29 N1  N 0 1 N N N 12.779 -3.778 -5.988 -4.129 -4.375 0.418  N29 B8V 39 
B8V N44 N2  N 0 1 Y N N 13.349 -5.530 1.795  0.343  1.675  -0.732 N44 B8V 40 
B8V N45 N3  N 0 1 Y N N 12.270 -4.896 1.245  -0.979 1.251  -0.938 N45 B8V 41 
B8V N53 N4  N 0 1 N N N 13.908 -8.931 -0.519 -0.250 4.708  1.917  N53 B8V 42 
B8V N68 N5  N 0 1 N N N 15.564 -1.591 1.575  3.899  -1.527 0.261  N68 B8V 43 
B8V O64 O1  O 0 1 N N N 15.878 -4.753 1.370  1.069  -1.064 -0.148 O64 B8V 44 
B8V O94 O2  O 0 1 N N N 18.976 0.186  -1.256 9.373  -1.149 1.159  O94 B8V 45 
B8V S23 S1  S 0 1 N N N 9.546  -5.682 -4.416 -6.091 -0.839 0.083  S23 B8V 46 
B8V H1  H1  H 0 1 N N N 11.495 -6.136 -2.377 -3.312 -0.122 -0.043 H1  B8V 47 
B8V H2  H2  H 0 1 N N N 11.499 -6.052 -5.788 -4.081 -1.760 1.038  H2  B8V 48 
B8V H3  H3  H 0 1 N N N 11.931 -5.829 -4.059 -4.113 -1.945 -0.732 H3  B8V 49 
B8V H4  H4  H 0 1 N N N 11.760 -3.511 -4.176 -5.843 -3.491 1.251  H4  B8V 50 
B8V H5  H5  H 0 1 N N N 10.723 -3.561 -5.642 -5.875 -3.677 -0.519 H5  B8V 51 
B8V H6  H6  H 0 1 N N N 11.470 -4.049 -7.609 -5.228 -6.120 0.017  H6  B8V 52 
B8V H7  H7  H 0 1 N N N 12.711 -5.331 -7.400 -5.168 -5.643 1.731  H7  B8V 53 
B8V H8  H8  H 0 1 N N N 12.836 -2.739 -8.850 -2.766 -6.234 1.817  H8  B8V 54 
B8V H9  H9  H 0 1 N N N 13.634 -4.311 -9.193 -3.739 -7.629 1.292  H9  B8V 55 
B8V H10 H10 H 0 1 N N N 15.189 -3.905 -7.339 -1.697 -7.331 -0.116 H10 B8V 56 
B8V H11 H11 H 0 1 N N N 15.274 -2.632 -8.604 -3.193 -7.146 -1.065 H11 B8V 57 
B8V H12 H12 H 0 1 N N N 15.211 -1.968 -6.076 -1.501 -4.880 0.087  H12 B8V 58 
B8V H13 H13 H 0 1 N N N 14.239 -1.050 -7.275 -1.604 -5.345 -1.629 H13 B8V 59 
B8V H14 H14 H 0 1 N N N 13.241 -2.006 -4.966 -3.081 -3.410 -1.125 H14 B8V 60 
B8V H15 H15 H 0 1 N N N 12.269 -1.800 -6.462 -4.025 -4.832 -1.630 H15 B8V 61 
B8V H16 H16 H 0 1 N N N 7.646  -3.936 -0.241 -5.992 4.006  -0.428 H16 B8V 62 
B8V H17 H17 H 0 1 N N N 14.733 -7.815 2.606  1.955  3.095  1.368  H17 B8V 63 
B8V H18 H18 H 0 1 N N N 15.650 -7.272 1.160  2.176  3.779  -0.264 H18 B8V 64 
B8V H19 H19 H 0 1 N N N 13.693 -9.528 1.471  1.667  5.495  1.570  H19 B8V 65 
B8V H20 H20 H 0 1 N N N 15.374 -9.545 0.836  0.569  5.538  0.170  H20 B8V 66 
B8V H21 H21 H 0 1 N N N 12.592 -7.813 -1.699 -1.806 5.018  0.531  H21 B8V 67 
B8V H22 H22 H 0 1 N N N 11.831 -8.746 -0.366 -2.195 3.902  1.865  H22 B8V 68 
B8V H23 H23 H 0 1 N N N 9.593  -4.535 1.094  -3.538 4.132  -0.489 H23 B8V 69 
B8V H24 H24 H 0 1 N N N 13.350 -4.271 3.468  2.323  1.777  -1.414 H24 B8V 70 
B8V H25 H25 H 0 1 N N N 14.479 -5.666 3.552  1.313  0.546  -2.209 H25 B8V 71 
B8V H26 H26 H 0 1 N N N 15.877 -3.780 3.229  2.188  0.444  0.712  H26 B8V 72 
B8V H27 H27 H 0 1 N N N 13.894 -2.329 2.582  3.198  -1.153 -1.684 H27 B8V 73 
B8V H28 H28 H 0 1 N N N 14.117 -2.934 0.905  4.077  0.197  -0.927 H28 B8V 74 
B8V H29 H29 H 0 1 N N N 17.210 -2.444 2.553  4.414  -3.005 -1.140 H29 B8V 75 
B8V H30 H30 H 0 1 N N N 17.274 -2.487 0.759  5.229  -3.143 0.437  H30 B8V 76 
B8V H31 H31 H 0 1 N N N 18.796 -0.778 1.161  6.803  -2.335 -1.293 H31 B8V 77 
B8V H32 H32 H 0 1 N N N 17.972 -0.252 2.669  5.722  -0.965 -1.645 H32 B8V 78 
B8V H33 H33 H 0 1 N N N 16.383 0.979  1.546  7.088  -1.541 1.025  H33 B8V 79 
B8V H34 H34 H 0 1 N N N 16.973 -0.683 -0.920 6.090  0.600  1.737  H34 B8V 80 
B8V H35 H35 H 0 1 N N N 15.808 0.683  -0.848 5.299  0.774  0.151  H35 B8V 81 
B8V H36 H36 H 0 1 N N N 14.279 -0.502 0.347  4.827  -1.489 2.145  H36 B8V 82 
B8V H37 H37 H 0 1 N N N 15.107 -1.890 -0.437 3.717  -0.135 1.823  H37 B8V 83 
B8V H38 H38 H 0 1 N N N 20.482 2.291  -1.955 11.176 0.410  0.074  H38 B8V 84 
B8V H39 H39 H 0 1 N N N 20.337 4.499  -0.872 10.733 2.107  -1.653 H39 B8V 85 
B8V H40 H40 H 0 1 N N N 18.753 4.883  0.958  8.445  2.442  -2.494 H40 B8V 86 
B8V H41 H41 H 0 1 N N N 17.285 3.081  1.743  6.595  1.074  -1.618 H41 B8V 87 
B8V H42 H42 H 0 1 N N N 19.616 -1.034 -2.820 10.778 -2.070 2.361  H42 B8V 88 
B8V H43 H43 H 0 1 N N N 19.237 0.664  -3.267 11.356 -1.562 0.756  H43 B8V 89 
B8V H44 H44 H 0 1 N N N 20.741 0.288  -2.359 11.069 -0.347 2.023  H44 B8V 90 
B8V H46 H46 H 0 1 N N N 13.703 -9.863 -0.818 -0.477 5.536  2.447  H46 B8V 91 
B8V H49 H49 H 0 1 N N N 16.219 -5.558 1.741  0.887  -1.524 -0.979 H49 B8V 92 
# 
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 
B8V C30 C31 SING N N 1  
B8V C30 C29 SING N N 2  
B8V C31 C32 SING N N 3  
B8V C29 N29 SING N N 4  
B8V C32 C33 SING N N 5  
B8V C33 N29 SING N N 6  
B8V N29 C25 SING N N 7  
B8V C25 C23 SING N N 8  
B8V C23 S23 SING N N 9  
B8V S23 C3  SING N N 10 
B8V F21 C13 SING N N 11 
B8V F17 C13 SING N N 12 
B8V C13 C4  SING N N 13 
B8V C13 F19 SING N N 14 
B8V C3  C4  DOUB Y N 15 
B8V C3  C2  SING Y N 16 
B8V C96 O94 SING N N 17 
B8V C4  C5  SING Y N 18 
B8V C2  C1  DOUB Y N 19 
B8V O94 C83 SING N N 20 
B8V C84 C83 DOUB Y N 21 
B8V C84 C85 SING Y N 22 
B8V C5  C6  DOUB Y N 23 
B8V C83 C81 SING Y N 24 
B8V C54 N53 SING N N 25 
B8V C54 C42 SING N N 26 
B8V C1  C6  SING Y N 27 
B8V C1  C40 SING N N 28 
B8V C85 C86 DOUB Y N 29 
B8V N53 C52 SING N N 30 
B8V C73 C74 SING N N 31 
B8V C73 C72 SING N N 32 
B8V C42 C40 SING Y N 33 
B8V C42 C43 DOUB Y N 34 
B8V C74 N68 SING N N 35 
B8V C40 N45 DOUB Y N 36 
B8V C81 C72 SING N N 37 
B8V C81 C87 DOUB Y N 38 
B8V C86 C87 SING Y N 39 
B8V C72 C71 SING N N 40 
B8V C52 C51 SING N N 41 
B8V C43 C51 SING N N 42 
B8V C43 N44 SING Y N 43 
B8V N45 N44 SING Y N 44 
B8V O64 C62 SING N N 45 
B8V N68 C70 SING N N 46 
B8V N68 C66 SING N N 47 
B8V C71 C70 SING N N 48 
B8V N44 C60 SING N N 49 
B8V C66 C62 SING N N 50 
B8V C62 C60 SING N N 51 
B8V C2  H1  SING N N 52 
B8V C23 H2  SING N N 53 
B8V C23 H3  SING N N 54 
B8V C25 H4  SING N N 55 
B8V C25 H5  SING N N 56 
B8V C29 H6  SING N N 57 
B8V C29 H7  SING N N 58 
B8V C30 H8  SING N N 59 
B8V C30 H9  SING N N 60 
B8V C31 H10 SING N N 61 
B8V C31 H11 SING N N 62 
B8V C32 H12 SING N N 63 
B8V C32 H13 SING N N 64 
B8V C33 H14 SING N N 65 
B8V C33 H15 SING N N 66 
B8V C5  H16 SING N N 67 
B8V C51 H17 SING N N 68 
B8V C51 H18 SING N N 69 
B8V C52 H19 SING N N 70 
B8V C52 H20 SING N N 71 
B8V C54 H21 SING N N 72 
B8V C54 H22 SING N N 73 
B8V C6  H23 SING N N 74 
B8V C60 H24 SING N N 75 
B8V C60 H25 SING N N 76 
B8V C62 H26 SING N N 77 
B8V C66 H27 SING N N 78 
B8V C66 H28 SING N N 79 
B8V C70 H29 SING N N 80 
B8V C70 H30 SING N N 81 
B8V C71 H31 SING N N 82 
B8V C71 H32 SING N N 83 
B8V C72 H33 SING N N 84 
B8V C73 H34 SING N N 85 
B8V C73 H35 SING N N 86 
B8V C74 H36 SING N N 87 
B8V C74 H37 SING N N 88 
B8V C84 H38 SING N N 89 
B8V C85 H39 SING N N 90 
B8V C86 H40 SING N N 91 
B8V C87 H41 SING N N 92 
B8V C96 H42 SING N N 93 
B8V C96 H43 SING N N 94 
B8V C96 H44 SING N N 95 
B8V N53 H46 SING N N 96 
B8V O64 H49 SING N N 97 
# 
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 
B8V SMILES           ACDLabs              12.01 "c1(ccc(C(F)(F)F)c(c1)SCCN2CCCCC2)c3nn(c4c3CNCC4)CC(CN5CCC(CC5)c6ccccc6OC)O" 
B8V InChI            InChI                1.03  
"InChI=1S/C35H46F3N5O2S/c1-45-32-8-4-3-7-28(32)25-12-17-42(18-13-25)23-27(44)24-43-31-11-14-39-22-29(31)34(40-43)26-9-10-30(35(36,37)38)33(21-26)46-20-19-41-15-5-2-6-16-41/h3-4,7-10,21,25,27,39,44H,2,5-6,11-20,22-24H2,1H3/t27-/m0/s1" 
B8V InChIKey         InChI                1.03  VEQXQVUVDISNGH-MHZLTWQESA-N 
B8V SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNCCc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F" 
B8V SMILES           CACTVS               3.385 "COc1ccccc1C2CCN(CC2)C[CH](O)Cn3nc(c4CNCCc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F" 
B8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C2CCN(CC2)C[C@@H](Cn3c4c(c(n3)c5ccc(c(c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O" 
B8V SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C2CCN(CC2)CC(Cn3c4c(c(n3)c5ccc(c(c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O" 
# 
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 
B8V "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol" 
B8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[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 
B8V "Create component" 2017-08-07 RCSB 
B8V "Initial release"  2017-12-20 RCSB 
# 
