data_KHY # _chem_comp.id KHY _chem_comp.name "(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 Cl F6 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-10 _chem_comp.pdbx_modified_date 2019-05-03 _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 628.008 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHY _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 6NAD _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 KHY C10 C1 C 0 1 Y N N 115.562 -24.416 2.912 -0.311 -0.707 -0.123 C10 KHY 1 KHY C13 C2 C 0 1 Y N N 118.044 -24.368 2.807 -2.691 -0.638 -0.039 C13 KHY 2 KHY C17 C3 C 0 1 N N N 121.626 -27.194 4.448 -6.573 0.247 1.747 C17 KHY 3 KHY C20 C4 C 0 1 N N N 119.944 -26.455 2.361 -4.771 1.559 -0.102 C20 KHY 4 KHY C21 C5 C 0 1 N N N 122.039 -29.335 3.372 -8.409 0.310 0.050 C21 KHY 5 KHY C28 C6 C 0 1 Y N N 111.737 -22.185 3.986 3.554 -3.191 -0.482 C28 KHY 6 KHY C01 C7 C 0 1 N N N 118.908 -23.252 -0.581 -3.847 -0.681 -3.518 C01 KHY 7 KHY C03 C8 C 0 1 Y N N 117.920 -23.956 1.476 -2.702 -0.670 -1.438 C03 KHY 8 KHY C05 C9 C 0 1 Y N N 115.512 -24.010 1.604 -0.392 -0.743 -1.536 C05 KHY 9 KHY C06 C10 C 0 1 Y N N 114.230 -23.813 0.929 0.794 -0.800 -2.287 C06 KHY 10 KHY C07 C11 C 0 1 Y N N 113.067 -24.034 1.615 1.997 -0.818 -1.650 C07 KHY 11 KHY C08 C12 C 0 1 Y N N 113.110 -24.453 2.990 2.074 -0.783 -0.260 C08 KHY 12 KHY C09 C13 C 0 1 Y N N 114.343 -24.649 3.634 0.946 -0.722 0.501 C09 KHY 13 KHY C11 C14 C 0 1 Y N N 116.855 -24.604 3.559 -1.502 -0.650 0.632 C11 KHY 14 KHY C14 C15 C 0 1 N N N 119.449 -24.551 3.426 -3.988 -0.578 0.725 C14 KHY 15 KHY C16 C16 C 0 1 N N N 121.036 -25.790 4.254 -5.252 0.889 2.177 C16 KHY 16 KHY C18 C17 C 0 1 N N N 120.998 -28.264 3.758 -7.119 0.985 0.521 C18 KHY 17 KHY C19 C18 C 0 1 N N N 120.189 -27.938 2.606 -6.077 0.937 -0.600 C19 KHY 18 KHY C25 C19 C 0 1 N N S 111.788 -24.709 3.732 3.424 -0.806 0.411 C25 KHY 19 KHY C27 C20 C 0 1 Y N N 111.192 -23.426 4.166 4.043 -2.170 0.247 C27 KHY 20 KHY C30 C21 C 0 1 Y N N 109.846 -21.960 5.034 5.395 -3.883 0.405 C30 KHY 21 KHY C31 C22 C 0 1 N N N 108.636 -21.327 5.748 6.557 -4.766 0.783 C31 KHY 22 KHY C33 C23 C 0 1 N N N 109.082 -24.267 5.238 6.096 -1.838 1.687 C33 KHY 23 KHY C34 C24 C 0 1 Y N N 110.910 -25.468 2.741 4.316 0.231 -0.221 C34 KHY 24 KHY C35 C25 C 0 1 Y N N 109.953 -24.813 1.956 5.115 -0.088 -1.308 C35 KHY 25 KHY C36 C26 C 0 1 Y N N 109.200 -25.562 1.067 5.921 0.890 -1.861 C36 KHY 26 KHY C38 C27 C 0 1 Y N N 110.290 -27.539 1.691 5.184 2.452 -0.338 C38 KHY 27 KHY C39 C28 C 0 1 Y N N 111.080 -26.850 2.597 4.353 1.528 0.268 C39 KHY 28 KHY C40 C29 C 0 1 N N N 110.474 -29.053 1.536 5.232 3.865 0.185 C40 KHY 29 KHY F22 F1 F 0 1 N N N 122.744 -29.661 4.435 -9.357 0.348 1.078 F22 KHY 30 KHY F23 F2 F 0 1 N N N 122.893 -28.870 2.394 -8.906 0.985 -1.070 F23 KHY 31 KHY F24 F3 F 0 1 N N N 121.389 -30.431 2.909 -8.141 -1.021 -0.289 F24 KHY 32 KHY F41 F4 F 0 1 N N N 111.751 -29.313 1.121 5.529 4.741 -0.865 F41 KHY 33 KHY F42 F5 F 0 1 N N N 109.608 -29.518 0.628 3.991 4.201 0.737 F42 KHY 34 KHY F43 F6 F 0 1 N N N 110.267 -29.674 2.737 6.222 3.964 1.169 F43 KHY 35 KHY N04 N1 N 0 1 Y N N 116.686 -23.780 0.881 -1.588 -0.723 -2.136 N04 KHY 36 KHY N15 N2 N 0 1 N N N 119.787 -25.741 3.568 -4.288 0.817 1.071 N15 KHY 37 KHY N29 N3 N 0 1 Y N N 110.897 -21.296 4.523 4.401 -4.225 -0.367 N29 KHY 38 KHY N32 N4 N 0 1 Y N N 110.015 -23.245 4.825 5.211 -2.608 0.810 N32 KHY 39 KHY N37 N5 N 0 1 Y N N 109.369 -26.898 0.940 5.935 2.112 -1.367 N37 KHY 40 KHY O02 O1 O 0 1 N N N 119.097 -23.716 0.722 -3.890 -0.647 -2.090 O02 KHY 41 KHY O26 O2 O 0 1 N N N 112.041 -25.530 4.864 3.269 -0.517 1.802 O26 KHY 42 KHY CL12 CL1 CL 0 0 N N N 116.946 -25.120 5.221 -1.457 -0.598 2.366 CL12 KHY 43 KHY H171 H1 H 0 0 N N N 121.585 -27.424 5.523 -6.404 -0.800 1.495 H171 KHY 44 KHY H172 H2 H 0 0 N N N 122.675 -27.160 4.120 -7.293 0.314 2.562 H172 KHY 45 KHY H202 H3 H 0 0 N N N 120.801 -26.039 1.811 -4.022 1.514 -0.893 H202 KHY 46 KHY H201 H4 H 0 0 N N N 119.031 -26.340 1.759 -4.945 2.600 0.173 H201 KHY 47 KHY H281 H5 H 0 0 N N N 112.675 -21.964 3.499 2.639 -3.181 -1.055 H281 KHY 48 KHY H011 H6 H 0 0 N N N 119.885 -23.103 -1.063 -4.863 -0.658 -3.913 H011 KHY 49 KHY H013 H7 H 0 0 N N N 118.326 -23.990 -1.152 -3.295 0.183 -3.886 H013 KHY 50 KHY H012 H8 H 0 0 N N N 118.363 -22.297 -0.555 -3.352 -1.595 -3.845 H012 KHY 51 KHY H061 H9 H 0 0 N N N 114.201 -23.496 -0.103 0.751 -0.828 -3.366 H061 KHY 52 KHY H071 H10 H 0 0 N N N 112.116 -23.894 1.123 2.906 -0.862 -2.232 H071 KHY 53 KHY H091 H11 H 0 0 N N N 114.374 -24.972 4.664 1.019 -0.690 1.578 H091 KHY 54 KHY H142 H12 H 0 0 N N N 120.183 -24.058 2.771 -4.792 -0.981 0.109 H142 KHY 55 KHY H141 H13 H 0 0 N N N 119.457 -24.068 4.414 -3.900 -1.168 1.638 H141 KHY 56 KHY H162 H14 H 0 0 N N N 121.761 -25.193 3.681 -5.425 1.933 2.441 H162 KHY 57 KHY H161 H15 H 0 0 N N N 120.895 -25.341 5.248 -4.854 0.357 3.041 H161 KHY 58 KHY H181 H16 H 0 0 N N N 120.328 -28.756 4.479 -7.326 2.023 0.783 H181 KHY 59 KHY H191 H17 H 0 0 N N N 119.211 -28.424 2.733 -6.442 1.497 -1.461 H191 KHY 60 KHY H192 H18 H 0 0 N N N 120.689 -28.348 1.716 -5.900 -0.099 -0.888 H192 KHY 61 KHY H313 H19 H 0 0 N N N 108.759 -20.234 5.780 7.359 -4.643 0.055 H313 KHY 62 KHY H311 H20 H 0 0 N N N 107.715 -21.577 5.200 6.919 -4.486 1.773 H311 KHY 63 KHY H312 H21 H 0 0 N N N 108.570 -21.718 6.774 6.234 -5.806 0.796 H312 KHY 64 KHY H331 H22 H 0 0 N N N 108.227 -23.799 5.748 5.795 -1.982 2.725 H331 KHY 65 KHY H332 H23 H 0 0 N N N 108.726 -24.817 4.354 7.123 -2.179 1.557 H332 KHY 66 KHY H333 H24 H 0 0 N N N 109.583 -24.964 5.926 6.030 -0.780 1.433 H333 KHY 67 KHY H351 H25 H 0 0 N N N 109.805 -23.747 2.042 5.109 -1.087 -1.717 H351 KHY 68 KHY H361 H26 H 0 0 N N N 108.458 -25.066 0.459 6.547 0.649 -2.708 H361 KHY 69 KHY H391 H27 H 0 0 N N N 111.819 -27.373 3.186 3.741 1.813 1.110 H391 KHY 70 KHY H261 H29 H 0 0 N N N 112.588 -25.059 5.482 2.875 0.347 1.983 H261 KHY 71 # # 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 KHY C01 O02 SING N N 1 KHY F42 C40 SING N N 2 KHY O02 C03 SING N N 3 KHY N04 C03 DOUB Y N 4 KHY N04 C05 SING Y N 5 KHY C06 C05 SING Y N 6 KHY C06 C07 DOUB Y N 7 KHY N37 C36 DOUB Y N 8 KHY N37 C38 SING Y N 9 KHY C36 C35 SING Y N 10 KHY F41 C40 SING N N 11 KHY C03 C13 SING Y N 12 KHY C40 C38 SING N N 13 KHY C40 F43 SING N N 14 KHY C05 C10 DOUB Y N 15 KHY C07 C08 SING Y N 16 KHY C38 C39 DOUB Y N 17 KHY C35 C34 DOUB Y N 18 KHY C20 C19 SING N N 19 KHY C20 N15 SING N N 20 KHY F23 C21 SING N N 21 KHY C39 C34 SING Y N 22 KHY C19 C18 SING N N 23 KHY C34 C25 SING N N 24 KHY C13 C14 SING N N 25 KHY C13 C11 DOUB Y N 26 KHY F24 C21 SING N N 27 KHY C10 C11 SING Y N 28 KHY C10 C09 SING Y N 29 KHY C08 C09 DOUB Y N 30 KHY C08 C25 SING N N 31 KHY C21 C18 SING N N 32 KHY C21 F22 SING N N 33 KHY C14 N15 SING N N 34 KHY C11 CL12 SING N N 35 KHY N15 C16 SING N N 36 KHY C25 C27 SING N N 37 KHY C25 O26 SING N N 38 KHY C18 C17 SING N N 39 KHY C28 C27 DOUB Y N 40 KHY C28 N29 SING Y N 41 KHY C27 N32 SING Y N 42 KHY C16 C17 SING N N 43 KHY N29 C30 DOUB Y N 44 KHY N32 C30 SING Y N 45 KHY N32 C33 SING N N 46 KHY C30 C31 SING N N 47 KHY C17 H171 SING N N 48 KHY C17 H172 SING N N 49 KHY C20 H202 SING N N 50 KHY C20 H201 SING N N 51 KHY C28 H281 SING N N 52 KHY C01 H011 SING N N 53 KHY C01 H013 SING N N 54 KHY C01 H012 SING N N 55 KHY C06 H061 SING N N 56 KHY C07 H071 SING N N 57 KHY C09 H091 SING N N 58 KHY C14 H142 SING N N 59 KHY C14 H141 SING N N 60 KHY C16 H162 SING N N 61 KHY C16 H161 SING N N 62 KHY C18 H181 SING N N 63 KHY C19 H191 SING N N 64 KHY C19 H192 SING N N 65 KHY C31 H313 SING N N 66 KHY C31 H311 SING N N 67 KHY C31 H312 SING N N 68 KHY C33 H331 SING N N 69 KHY C33 H332 SING N N 70 KHY C33 H333 SING N N 71 KHY C35 H351 SING N N 72 KHY C36 H361 SING N N 73 KHY C39 H391 SING N N 74 KHY O26 H261 SING N N 75 # # 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 KHY SMILES ACDLabs 12.01 "c32c(c(CN1CCC(CC1)C(F)(F)F)c(nc2ccc(c3)C(c4cnc(C)n4C)(O)c5ccnc(c5)C(F)(F)F)OC)Cl" KHY InChI InChI 1.03 "InChI=1S/C29H28ClF6N5O2/c1-16-38-14-24(40(16)2)27(42,19-6-9-37-23(13-19)29(34,35)36)18-4-5-22-20(12-18)25(30)21(26(39-22)43-3)15-41-10-7-17(8-11-41)28(31,32)33/h4-6,9,12-14,17,42H,7-8,10-11,15H2,1-3H3/t27-/m0/s1" KHY InChIKey InChI 1.03 SXCAASBRTBWENF-MHZLTWQESA-N KHY SMILES_CANONICAL CACTVS 3.385 "COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C" KHY SMILES CACTVS 3.385 "COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C" KHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(n1C)[C@](c2ccc3c(c2)c(c(c(n3)OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O" KHY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncc(n1C)C(c2ccc3c(c2)c(c(c(n3)OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)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 KHY "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol" KHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{S})-[4-chloranyl-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)pyridin-4-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 KHY "Create component" 2018-12-10 RCSB KHY "Initial release" 2019-05-08 RCSB ##