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 #