data_BJY # _chem_comp.id BJY _chem_comp.name "5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 F3 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _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 619.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJY _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 5QCJ _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 BJY C11 C1 C 0 1 Y N N -11.360 -8.003 -13.713 3.183 0.337 0.678 C11 BJY 1 BJY C14 C2 C 0 1 N N N -13.250 -9.725 -16.186 0.291 -1.304 2.107 C14 BJY 2 BJY C15 C3 C 0 1 N N S -14.549 -10.367 -15.681 -0.904 -1.110 1.172 C15 BJY 3 BJY C10 C4 C 0 1 N N N -9.717 -9.775 -12.617 4.423 -1.516 -0.693 C10 BJY 4 BJY C9 C5 C 0 1 Y N N -10.778 -9.285 -13.531 3.332 -0.972 0.197 C9 BJY 5 BJY C1 C6 C 0 1 N N N -7.550 -12.244 -11.488 6.175 -4.232 -2.256 C1 BJY 6 BJY C8 C7 C 0 1 Y N N -11.399 -10.093 -14.428 2.300 -1.713 0.668 C8 BJY 7 BJY C7 C8 C 0 1 N N N -11.111 -11.550 -14.613 2.102 -3.180 0.380 C7 BJY 8 BJY C6 C9 C 0 1 N N N -10.109 -12.010 -13.540 2.947 -3.563 -0.841 C6 BJY 9 BJY C16 C10 C 0 1 N N N -15.374 -9.465 -14.753 -2.199 -1.402 1.932 C16 BJY 10 BJY C18 C11 C 0 1 N N N -17.115 -11.095 -14.103 -4.546 -1.850 1.544 C18 BJY 11 BJY C19 C12 C 0 1 N N N -18.593 -11.187 -13.759 -5.682 -1.690 0.531 C19 BJY 12 BJY C20 C13 C 0 1 N N N -18.835 -10.285 -12.583 -5.979 -0.200 0.335 C20 BJY 13 BJY C21 C14 C 0 1 N N N -18.139 -8.924 -12.836 -4.704 0.509 -0.130 C21 BJY 14 BJY C22 C15 C 0 1 N N N -17.735 -8.760 -14.319 -3.596 0.285 0.902 C22 BJY 15 BJY C23 C16 C 0 1 Y N N -20.293 -10.153 -12.189 -7.056 -0.034 -0.706 C23 BJY 16 BJY C24 C17 C 0 1 Y N N -20.889 -10.649 -11.060 -7.001 -0.440 -1.985 C24 BJY 17 BJY C25 C18 C 0 1 Y N N -22.517 -9.601 -12.185 -9.019 0.516 -1.759 C25 BJY 18 BJY C26 C19 C 0 1 Y N N -23.715 -9.049 -12.624 -10.300 1.051 -1.863 C26 BJY 19 BJY C27 C20 C 0 1 Y N N -23.701 -8.369 -13.816 -10.871 1.632 -0.751 C27 BJY 20 BJY C30 C21 C 0 1 Y N N -21.365 -8.780 -14.117 -9.017 1.197 0.561 C30 BJY 21 BJY C31 C22 C 0 1 Y N N -21.328 -9.473 -12.927 -8.363 0.595 -0.513 C31 BJY 22 BJY C32 C23 C 0 1 Y N N -11.084 -6.733 -13.003 4.094 1.477 0.408 C32 BJY 23 BJY C33 C24 C 0 1 Y N N -11.255 -5.506 -13.637 5.465 1.263 0.285 C33 BJY 24 BJY C34 C25 C 0 1 Y N N -11.004 -4.327 -12.962 6.308 2.327 0.033 C34 BJY 25 BJY C35 C26 C 0 1 Y N N -10.576 -4.336 -11.642 5.793 3.604 -0.097 C35 BJY 26 BJY C36 C27 C 0 1 Y N N -10.408 -5.558 -11.007 4.432 3.822 0.025 C36 BJY 27 BJY C37 C28 C 0 1 Y N N -10.657 -6.742 -11.676 3.580 2.765 0.271 C37 BJY 28 BJY C38 C29 C 0 1 N N N -10.315 -3.059 -10.919 6.718 4.762 -0.372 C38 BJY 29 BJY F39 F1 F 0 1 N N N -11.427 -2.473 -10.530 6.857 4.929 -1.754 F39 BJY 30 BJY F40 F2 F 0 1 N N N -9.558 -3.234 -9.797 6.184 5.928 0.188 F40 BJY 31 BJY F41 F3 F 0 1 N N N -9.727 -2.147 -11.677 7.970 4.503 0.196 F41 BJY 32 BJY N12 N1 N 0 1 Y N N -12.298 -8.027 -14.665 2.086 0.374 1.409 N12 BJY 33 BJY N13 N2 N 0 1 Y N N -12.305 -9.340 -15.096 1.521 -0.910 1.416 N13 BJY 34 BJY N17 N3 N 0 1 N N N -16.808 -9.826 -14.774 -3.350 -1.155 1.053 N17 BJY 35 BJY N28 N4 N 1 1 Y N N -22.544 -8.258 -14.515 -10.228 1.691 0.404 N28 BJY 36 BJY N43 N5 N 0 1 Y N N -22.221 -10.325 -11.046 -8.166 -0.117 -2.628 N43 BJY 37 BJY N5 N6 N 0 1 N N N -9.134 -10.918 -13.257 4.291 -2.984 -0.699 N5 BJY 38 BJY O29 O1 O 0 1 N N N -22.589 -7.570 -15.697 -10.868 2.297 1.513 O29 BJY 39 BJY O3 O2 O 0 1 N N N -7.229 -12.226 -14.070 5.117 -5.161 0.010 O3 BJY 40 BJY O4 O3 O 0 1 N N N -6.851 -10.143 -12.830 6.563 -3.158 0.156 O4 BJY 41 BJY O42 O4 O 0 1 N N N -14.262 -11.602 -15.001 -0.791 -2.003 0.062 O42 BJY 42 BJY S2 S1 S 0 1 N N N -7.592 -11.352 -13.001 5.623 -3.957 -0.550 S2 BJY 43 BJY H1 H1 H 0 1 N N N -12.743 -10.443 -16.847 0.161 -0.688 2.996 H1 BJY 44 BJY H2 H2 H 0 1 N N N -13.509 -8.821 -16.756 0.358 -2.352 2.398 H2 BJY 45 BJY H3 H3 H 0 1 N N N -15.170 -10.588 -16.562 -0.919 -0.081 0.811 H3 BJY 46 BJY H4 H4 H 0 1 N N N -8.957 -8.995 -12.463 4.304 -1.129 -1.705 H4 BJY 47 BJY H5 H5 H 0 1 N N N -10.151 -10.061 -11.648 5.399 -1.232 -0.300 H5 BJY 48 BJY H6 H6 H 0 1 N N N -7.829 -11.576 -10.660 6.420 -3.275 -2.717 H6 BJY 49 BJY H7 H7 H 0 1 N N N -8.260 -13.083 -11.537 7.059 -4.870 -2.253 H7 BJY 50 BJY H8 H8 H 0 1 N N N -6.535 -12.632 -11.320 5.379 -4.716 -2.822 H8 BJY 51 BJY H9 H9 H 0 1 N N N -12.044 -12.124 -14.515 2.419 -3.768 1.242 H9 BJY 52 BJY H10 H10 H 0 1 N N N -10.682 -11.716 -15.612 1.050 -3.373 0.171 H10 BJY 53 BJY H11 H11 H 0 1 N N N -10.652 -12.262 -12.617 3.023 -4.649 -0.905 H11 BJY 54 BJY H12 H12 H 0 1 N N N -9.569 -12.897 -13.902 2.477 -3.176 -1.745 H12 BJY 55 BJY H13 H13 H 0 1 N N N -14.995 -9.569 -13.726 -2.204 -2.444 2.253 H13 BJY 56 BJY H14 H14 H 0 1 N N N -15.264 -8.421 -15.081 -2.263 -0.753 2.805 H14 BJY 57 BJY H15 H15 H 0 1 N N N -16.849 -11.928 -14.770 -4.849 -1.421 2.500 H15 BJY 58 BJY H16 H16 H 0 1 N N N -16.525 -11.164 -13.177 -4.323 -2.908 1.675 H16 BJY 59 BJY H17 H17 H 0 1 N N N -19.200 -10.859 -14.616 -5.386 -2.130 -0.421 H17 BJY 60 BJY H18 H18 H 0 1 N N N -18.855 -12.223 -13.499 -6.575 -2.192 0.903 H18 BJY 61 BJY H19 H19 H 0 1 N N N -18.318 -10.739 -11.725 -6.314 0.232 1.278 H19 BJY 62 BJY H20 H20 H 0 1 N N N -17.236 -8.863 -12.211 -4.392 0.103 -1.092 H20 BJY 63 BJY H21 H21 H 0 1 N N N -18.830 -8.113 -12.562 -4.898 1.577 -0.231 H21 BJY 64 BJY H22 H22 H 0 1 N N N -17.241 -7.785 -14.445 -2.683 0.777 0.567 H22 BJY 65 BJY H23 H23 H 0 1 N N N -18.643 -8.794 -14.938 -3.903 0.703 1.861 H23 BJY 66 BJY H24 H24 H 0 1 N N N -20.383 -11.214 -10.291 -6.162 -0.946 -2.439 H24 BJY 67 BJY H25 H25 H 0 1 N N N -24.623 -9.151 -12.048 -10.838 1.012 -2.799 H25 BJY 68 BJY H26 H26 H 0 1 N N N -24.608 -7.924 -14.196 -11.864 2.049 -0.825 H26 BJY 69 BJY H27 H27 H 0 1 N N N -20.474 -8.658 -14.715 -8.526 1.265 1.520 H27 BJY 70 BJY H28 H28 H 0 1 N N N -11.586 -5.475 -14.664 5.868 0.266 0.386 H28 BJY 71 BJY H29 H29 H 0 1 N N N -11.143 -3.384 -13.469 7.371 2.162 -0.063 H29 BJY 72 BJY H30 H30 H 0 1 N N N -10.079 -5.585 -9.979 4.036 4.822 -0.077 H30 BJY 73 BJY H31 H31 H 0 1 N N N -10.519 -7.684 -11.165 2.518 2.936 0.362 H31 BJY 74 BJY H33 H33 H 0 1 N N N -23.474 -7.261 -15.851 -10.698 3.246 1.595 H33 BJY 75 BJY H34 H34 H 0 1 N N N -15.073 -11.990 -14.693 -0.771 -2.937 0.309 H34 BJY 76 BJY H32 H32 H 0 1 N N N -22.872 -10.572 -10.328 -8.360 -0.309 -3.559 H32 BJY 77 # 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 BJY C14 C15 SING N N 1 BJY C14 N13 SING N N 2 BJY O29 N28 SING N N 3 BJY C15 O42 SING N N 4 BJY C15 C16 SING N N 5 BJY N13 N12 SING Y N 6 BJY N13 C8 SING Y N 7 BJY N17 C16 SING N N 8 BJY N17 C22 SING N N 9 BJY N17 C18 SING N N 10 BJY N12 C11 DOUB Y N 11 BJY C7 C8 SING N N 12 BJY C7 C6 SING N N 13 BJY N28 C30 SING Y N 14 BJY N28 C27 DOUB Y N 15 BJY C8 C9 DOUB Y N 16 BJY C22 C21 SING N N 17 BJY C30 C31 DOUB Y N 18 BJY C18 C19 SING N N 19 BJY O3 S2 DOUB N N 20 BJY C27 C26 SING Y N 21 BJY C19 C20 SING N N 22 BJY C11 C9 SING Y N 23 BJY C11 C32 SING N N 24 BJY C33 C32 DOUB Y N 25 BJY C33 C34 SING Y N 26 BJY C6 N5 SING N N 27 BJY C9 C10 SING N N 28 BJY N5 S2 SING N N 29 BJY N5 C10 SING N N 30 BJY C32 C37 SING Y N 31 BJY S2 O4 DOUB N N 32 BJY S2 C1 SING N N 33 BJY C34 C35 DOUB Y N 34 BJY C31 C23 SING Y N 35 BJY C31 C25 SING Y N 36 BJY C21 C20 SING N N 37 BJY C26 C25 DOUB Y N 38 BJY C20 C23 SING N N 39 BJY C23 C24 DOUB Y N 40 BJY C25 N43 SING Y N 41 BJY F41 C38 SING N N 42 BJY C37 C36 DOUB Y N 43 BJY C35 C36 SING Y N 44 BJY C35 C38 SING N N 45 BJY C24 N43 SING Y N 46 BJY C38 F39 SING N N 47 BJY C38 F40 SING N N 48 BJY C14 H1 SING N N 49 BJY C14 H2 SING N N 50 BJY C15 H3 SING N N 51 BJY C10 H4 SING N N 52 BJY C10 H5 SING N N 53 BJY C1 H6 SING N N 54 BJY C1 H7 SING N N 55 BJY C1 H8 SING N N 56 BJY C7 H9 SING N N 57 BJY C7 H10 SING N N 58 BJY C6 H11 SING N N 59 BJY C6 H12 SING N N 60 BJY C16 H13 SING N N 61 BJY C16 H14 SING N N 62 BJY C18 H15 SING N N 63 BJY C18 H16 SING N N 64 BJY C19 H17 SING N N 65 BJY C19 H18 SING N N 66 BJY C20 H19 SING N N 67 BJY C21 H20 SING N N 68 BJY C21 H21 SING N N 69 BJY C22 H22 SING N N 70 BJY C22 H23 SING N N 71 BJY C24 H24 SING N N 72 BJY C26 H25 SING N N 73 BJY C27 H26 SING N N 74 BJY C30 H27 SING N N 75 BJY C33 H28 SING N N 76 BJY C34 H29 SING N N 77 BJY C36 H30 SING N N 78 BJY C37 H31 SING N N 79 BJY O29 H33 SING N N 80 BJY O42 H34 SING N N 81 BJY N43 H32 SING N N 82 # 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 BJY SMILES ACDLabs 12.01 "c5(c1CN(CCc1n(CC(O)CN4CCC(c2cnc3cc[n+](cc23)O)CC4)n5)S(C)(=O)=O)c6ccc(cc6)C(F)(F)F" BJY InChI InChI 1.03 "InChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1" BJY InChIKey InChI 1.03 OHGFFZPHDXPGML-QFIPXVFZSA-O BJY SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(C[C@@H](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1" BJY SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1" BJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2C[C@H](CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1" BJY SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)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 BJY "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium" BJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(5-oxidanyl-1~{H}-pyrrolo[3,2-c]pyridin-5-ium-3-yl)piperidin-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 BJY "Create component" 2017-08-08 RCSB BJY "Initial release" 2017-12-20 RCSB #