data_87J # _chem_comp.id 87J _chem_comp.name "(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 Cl F3 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _chem_comp.pdbx_modified_date 2017-03-31 _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 603.012 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87J _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 5UFO _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 87J C07 C1 C 0 1 Y N N 8.742 -30.206 -10.978 -4.873 -1.488 -0.037 C07 87J 1 87J C15 C2 C 0 1 Y N N 11.029 -30.730 -10.572 -4.888 0.915 0.164 C15 87J 2 87J C21 C3 C 0 1 Y N N 11.608 -24.037 -8.438 2.073 0.047 1.575 C21 87J 3 87J C39 C4 C 0 1 Y N N 14.044 -21.884 -8.271 4.144 -0.600 -1.616 C39 87J 4 87J C20 C5 C 0 1 Y N N 10.809 -25.018 -7.909 1.052 -0.508 2.284 C20 87J 5 87J C08 C6 C 0 1 Y N N 8.561 -31.444 -11.553 -6.176 -1.452 -0.490 C08 87J 6 87J C14 C7 C 0 1 Y N N 10.860 -31.967 -11.143 -6.190 0.939 -0.291 C14 87J 7 87J C38 C8 C 0 1 Y N N 15.077 -21.626 -7.403 5.180 -1.518 -1.689 C38 87J 8 87J C41 C9 C 0 1 Y N N 12.034 -25.414 -10.324 0.584 0.747 -0.166 C41 87J 9 87J C31 C10 C 0 1 Y N N 15.399 -23.514 -9.292 5.085 0.176 0.437 C31 87J 10 87J C29 C11 C 0 1 Y N N 10.991 -21.616 -10.432 3.066 2.944 1.525 C29 87J 11 87J C27 C12 C 0 1 Y N N 11.916 -19.878 -11.226 4.639 4.276 0.887 C27 87J 12 87J C18 C13 C 0 1 Y N N 11.228 -26.394 -9.787 -0.492 0.185 0.539 C18 87J 13 87J C06 C14 C 0 1 Y N N 9.977 -29.849 -10.487 -4.220 -0.302 0.293 C06 87J 14 87J C05 C15 C 0 1 Y N N 10.209 -28.567 -9.868 -2.820 -0.334 0.781 C05 87J 15 87J C22 C16 C 0 1 Y N N 12.224 -24.229 -9.649 1.841 0.673 0.353 C22 87J 16 87J C30 C17 C 0 1 Y N N 14.198 -22.846 -9.240 4.101 0.261 -0.530 C30 87J 17 87J C19 C18 C 0 1 Y N N 10.613 -26.202 -8.571 -0.259 -0.453 1.782 C19 87J 18 87J C09 C19 C 0 1 Y N N 9.623 -32.309 -11.627 -6.834 -0.242 -0.617 C09 87J 19 87J C16 C20 C 0 1 Y N N 11.012 -27.597 -10.424 -1.806 0.242 0.032 C16 87J 20 87J C33 C21 C 0 1 Y N N 16.243 -22.345 -7.531 6.129 -1.544 -0.684 C33 87J 21 87J C24 C22 C 0 1 Y N N 12.329 -21.931 -10.528 3.505 2.486 0.336 C24 87J 22 87J C03 C23 C 0 1 Y N N 9.640 -28.272 -8.651 -2.509 -0.951 2.010 C03 87J 23 87J C26 C24 C 0 1 N N N 14.301 -20.602 -11.338 5.279 3.229 -1.307 C26 87J 24 87J C01 C25 C 0 1 N N N 8.856 -29.027 -6.661 -3.134 -2.125 3.977 C01 87J 25 87J C11 C26 C 0 1 N N N 9.357 -33.538 -14.093 -9.503 -0.335 0.308 C11 87J 26 87J C23 C27 C 0 1 N N S 13.091 -23.147 -10.195 2.995 1.278 -0.405 C23 87J 27 87J C34 C28 C 0 1 N N N 17.365 -22.068 -6.590 7.260 -2.538 -0.754 C34 87J 28 87J N28 N1 N 0 1 Y N N 10.741 -20.341 -10.867 3.776 4.038 1.836 N28 87J 29 87J N32 N2 N 0 1 Y N N 16.420 -23.285 -8.462 6.056 -0.710 0.334 N32 87J 30 87J N04 N3 N 0 1 Y N N 9.827 -27.119 -8.010 -1.277 -0.993 2.464 N04 87J 31 87J N25 N4 N 0 1 Y N N 12.900 -20.801 -11.040 4.503 3.331 -0.068 N25 87J 32 87J O12 O1 O 0 1 N N N 10.606 -34.660 -12.086 -8.636 1.086 -1.778 O12 87J 33 87J O13 O2 O 0 1 N N N 8.088 -34.381 -11.965 -8.621 -1.380 -1.983 O13 87J 34 87J O40 O3 O 0 1 N N N 13.666 -23.602 -11.408 2.557 1.668 -1.708 O40 87J 35 87J O02 O4 O 0 1 N N N 8.820 -29.223 -8.070 -3.503 -1.513 2.739 O02 87J 36 87J F35 F1 F 0 1 N N N 17.619 -20.738 -6.450 8.339 -1.970 -1.440 F35 87J 37 87J F36 F2 F 0 1 N N N 17.118 -22.533 -5.336 7.660 -2.881 0.542 F36 87J 38 87J F37 F3 F 0 1 N N N 18.540 -22.632 -6.979 6.831 -3.687 -1.428 F37 87J 39 87J S10 S1 S 0 1 N N N 9.399 -33.908 -12.362 -8.497 -0.203 -1.196 S10 87J 40 87J CL17 CL1 CL 0 0 N N N 11.766 -27.889 -11.944 -2.144 1.013 -1.486 CL17 87J 41 87J H071 H1 H 0 0 N N N 7.915 -29.515 -10.912 -4.362 -2.434 0.066 H071 87J 42 87J H151 H2 H 0 0 N N N 11.997 -30.446 -10.186 -4.386 1.837 0.417 H151 87J 43 87J H211 H3 H 0 0 N N N 11.753 -23.112 -7.900 3.078 0.005 1.968 H211 87J 44 87J H391 H4 H 0 0 N N N 13.117 -21.335 -8.192 3.391 -0.553 -2.389 H391 87J 45 87J H201 H5 H 0 0 N N N 10.327 -24.855 -6.956 1.250 -0.990 3.230 H201 87J 46 87J H081 H6 H 0 0 N N N 7.595 -31.730 -11.941 -6.683 -2.370 -0.746 H081 87J 47 87J H141 H7 H 0 0 N N N 11.687 -32.659 -11.210 -6.709 1.881 -0.391 H141 87J 48 87J H381 H8 H 0 0 N N N 14.976 -20.873 -6.635 5.245 -2.204 -2.521 H381 87J 49 87J H411 H9 H 0 0 N N N 12.518 -25.576 -11.276 0.416 1.235 -1.115 H411 87J 50 87J H311 H10 H 0 0 N N N 15.524 -24.271 -10.052 5.059 0.843 1.286 H311 87J 51 87J H291 H11 H 0 0 N N N 10.234 -22.290 -10.060 2.276 2.509 2.120 H291 87J 52 87J H271 H12 H 0 0 N N N 12.082 -18.886 -11.621 5.345 5.093 0.868 H271 87J 53 87J H263 H13 H 0 0 N N N 14.863 -21.514 -11.088 6.163 2.617 -1.132 H263 87J 54 87J H262 H14 H 0 0 N N N 14.420 -20.380 -12.409 4.666 2.770 -2.083 H262 87J 55 87J H261 H15 H 0 0 N N N 14.686 -19.760 -10.744 5.584 4.225 -1.627 H261 87J 56 87J H011 H16 H 0 0 N N N 8.211 -29.771 -6.170 -4.022 -2.535 4.458 H011 87J 57 87J H012 H17 H 0 0 N N N 9.889 -29.143 -6.301 -2.421 -2.927 3.786 H012 87J 58 87J H013 H18 H 0 0 N N N 8.496 -28.015 -6.422 -2.678 -1.380 4.628 H013 87J 59 87J H401 H24 H 0 0 N N N 14.223 -22.922 -11.770 2.216 0.938 -2.243 H401 87J 60 87J H3 H23 H 0 1 N N N 9.220 -34.468 -14.664 -9.283 0.505 0.967 H3 87J 61 87J H4 H21 H 0 1 N N N 8.522 -32.853 -14.301 -10.560 -0.319 0.041 H4 87J 62 87J H5 H25 H 0 1 N N N 10.304 -33.062 -14.389 -9.272 -1.269 0.819 H5 87J 63 # 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 87J C07 C08 DOUB Y N 1 87J C07 C06 SING Y N 2 87J C15 C14 SING Y N 3 87J C15 C06 DOUB Y N 4 87J C21 C20 DOUB Y N 5 87J C21 C22 SING Y N 6 87J C39 C38 DOUB Y N 7 87J C39 C30 SING Y N 8 87J C20 C19 SING Y N 9 87J C08 C09 SING Y N 10 87J C14 C09 DOUB Y N 11 87J C38 C33 SING Y N 12 87J C41 C18 SING Y N 13 87J C41 C22 DOUB Y N 14 87J C31 C30 DOUB Y N 15 87J C31 N32 SING Y N 16 87J C29 C24 DOUB Y N 17 87J C29 N28 SING Y N 18 87J C27 N28 DOUB Y N 19 87J C27 N25 SING Y N 20 87J C18 C19 DOUB Y N 21 87J C18 C16 SING Y N 22 87J C06 C05 SING N N 23 87J C05 C16 DOUB Y N 24 87J C05 C03 SING Y N 25 87J C22 C23 SING N N 26 87J C30 C23 SING N N 27 87J C19 N04 SING Y N 28 87J C09 S10 SING N N 29 87J C16 CL17 SING N N 30 87J C33 C34 SING N N 31 87J C33 N32 DOUB Y N 32 87J C24 C23 SING N N 33 87J C24 N25 SING Y N 34 87J C03 N04 DOUB Y N 35 87J C03 O02 SING N N 36 87J C26 N25 SING N N 37 87J C01 O02 SING N N 38 87J C11 S10 SING N N 39 87J C23 O40 SING N N 40 87J C34 F35 SING N N 41 87J C34 F36 SING N N 42 87J C34 F37 SING N N 43 87J O12 S10 DOUB N N 44 87J O13 S10 DOUB N N 45 87J C07 H071 SING N N 46 87J C15 H151 SING N N 47 87J C21 H211 SING N N 48 87J C39 H391 SING N N 49 87J C20 H201 SING N N 50 87J C08 H081 SING N N 51 87J C14 H141 SING N N 52 87J C38 H381 SING N N 53 87J C41 H411 SING N N 54 87J C31 H311 SING N N 55 87J C29 H291 SING N N 56 87J C27 H271 SING N N 57 87J C26 H263 SING N N 58 87J C26 H262 SING N N 59 87J C26 H261 SING N N 60 87J C01 H011 SING N N 61 87J C01 H012 SING N N 62 87J C01 H013 SING N N 63 87J O40 H401 SING N N 64 87J C11 H3 SING N N 65 87J C11 H4 SING N N 66 87J C11 H5 SING N N 67 # 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 87J SMILES ACDLabs 12.01 "c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O" 87J InChI InChI 1.03 "InChI=1S/C28H22ClF3N4O4S/c1-36-15-33-14-23(36)27(37,18-7-11-22(34-13-18)28(30,31)32)17-6-10-21-20(12-17)25(29)24(26(35-21)40-2)16-4-8-19(9-5-16)41(3,38)39/h4-15,37H,1-3H3/t27-/m0/s1" 87J InChIKey InChI 1.03 GBSZBTDJEFDZLG-MHZLTWQESA-N 87J SMILES_CANONICAL CACTVS 3.385 "COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C@](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C" 87J SMILES CACTVS 3.385 "COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O)=O)[C](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C" 87J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cncc1[C@](c2ccc3c(c2)c(c(c(n3)OC)c4ccc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O" 87J SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)c4ccc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)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 87J "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol" 87J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{S})-[4-chloranyl-2-methoxy-3-(4-methylsulfonylphenyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87J "Create component" 2017-01-10 RCSB 87J "Initial release" 2017-04-05 RCSB #