data_KC4 # _chem_comp.id KC4 _chem_comp.name "N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-19 _chem_comp.pdbx_modified_date 2019-11-15 _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 451.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KC4 _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 6N3Z _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 KC4 C10 C1 C 0 1 N N N 56.144 12.495 14.865 -3.107 -1.458 0.535 C10 KC4 1 KC4 C13 C2 C 0 1 N N N 57.037 11.529 17.472 -0.226 -1.628 0.029 C13 KC4 2 KC4 C15 C3 C 0 1 N N N 58.091 9.543 18.723 2.047 -1.140 -0.702 C15 KC4 3 KC4 C20 C4 C 0 1 Y N N 61.177 7.005 21.595 6.325 0.331 -2.089 C20 KC4 4 KC4 C21 C5 C 0 1 Y N N 60.806 5.773 21.083 6.743 0.525 -0.780 C21 KC4 5 KC4 C28 C6 C 0 1 Y N N 59.530 6.811 19.359 4.731 -0.506 0.020 C28 KC4 6 KC4 C01 C7 C 0 1 N N N 56.309 11.585 6.524 -10.961 2.276 -0.317 C01 KC4 7 KC4 N02 N1 N 0 1 N N N 56.290 12.028 7.902 -9.791 1.564 0.202 N02 KC4 8 KC4 C03 C8 C 0 1 N N N 55.332 11.453 8.824 -8.680 1.451 -0.554 C03 KC4 9 KC4 O04 O1 O 0 1 N N N 54.547 10.635 8.482 -8.650 1.940 -1.667 O04 KC4 10 KC4 C05 C9 C 0 1 Y N N 55.319 11.932 10.261 -7.501 0.734 -0.031 C05 KC4 11 KC4 C06 C10 C 0 1 Y N N 56.488 12.365 10.859 -6.349 0.616 -0.813 C06 KC4 12 KC4 C07 C11 C 0 1 Y N N 56.446 12.804 12.167 -5.251 -0.054 -0.321 C07 KC4 13 KC4 C08 C12 C 0 1 Y N N 55.238 12.808 12.844 -5.288 -0.612 0.951 C08 KC4 14 KC4 O09 O2 O 0 1 N N N 55.198 13.245 14.166 -4.203 -1.272 1.432 O09 KC4 15 KC4 C11 C13 C 0 1 N N N 55.418 11.364 15.584 -2.289 -2.674 0.975 C11 KC4 16 KC4 C12 C14 C 0 1 N N N 56.381 10.590 16.473 -1.115 -2.874 0.014 C12 KC4 17 KC4 N14 N2 N 0 1 N N N 58.116 10.839 18.099 0.898 -1.820 -0.891 N14 KC4 18 KC4 O16 O3 O 0 1 N N N 57.122 8.859 18.834 2.150 -0.369 0.232 O16 KC4 19 KC4 N17 N3 N 0 1 N N N 59.415 9.228 19.211 3.081 -1.316 -1.548 N17 KC4 20 KC4 C18 C15 C 0 1 Y N N 59.876 8.041 19.878 4.311 -0.696 -1.290 C18 KC4 21 KC4 C19 C16 C 0 1 Y N N 60.714 8.147 20.973 5.111 -0.276 -2.344 C19 KC4 22 KC4 O22 O4 O 0 1 N N N 61.273 4.606 21.664 7.936 1.128 -0.530 O22 KC4 23 KC4 C23 C17 C 0 1 N N N 62.440 4.214 21.006 8.303 1.296 0.841 C23 KC4 24 KC4 F24 F1 F 0 1 N N N 62.876 5.214 20.185 7.342 2.081 1.487 F24 KC4 25 KC4 F25 F2 F 0 1 N N N 63.395 3.967 21.944 8.376 0.044 1.461 F25 KC4 26 KC4 F26 F3 F 0 1 N N N 62.203 3.115 20.235 9.549 1.927 0.916 F26 KC4 27 KC4 C27 C18 C 0 1 Y N N 59.995 5.667 19.968 5.943 0.106 0.273 C27 KC4 28 KC4 C29 C19 C 0 1 N N N 57.785 12.642 16.765 -1.044 -0.413 -0.411 C29 KC4 29 KC4 C30 C20 C 0 1 N N N 56.900 13.422 15.809 -2.218 -0.213 0.549 C30 KC4 30 KC4 C31 C21 C 0 1 Y N N 54.072 12.372 12.241 -6.431 -0.497 1.732 C31 KC4 31 KC4 C32 C22 C 0 1 Y N N 54.112 11.935 10.934 -7.532 0.176 1.250 C32 KC4 32 KC4 H1 H1 H 0 1 N N N 56.867 12.051 14.164 -3.487 -1.622 -0.474 H1 KC4 33 KC4 H2 H2 H 0 1 N N N 56.306 11.927 18.191 0.154 -1.465 1.038 H2 KC4 34 KC4 H3 H3 H 0 1 N N N 61.816 7.071 22.463 6.948 0.657 -2.908 H3 KC4 35 KC4 H4 H4 H 0 1 N N N 58.901 6.746 18.484 4.109 -0.832 0.840 H4 KC4 36 KC4 H5 H5 H 0 1 N N N 57.094 12.126 5.975 -10.689 3.307 -0.542 H5 KC4 37 KC4 H6 H6 H 0 1 N N N 56.515 10.505 6.489 -11.310 1.786 -1.227 H6 KC4 38 KC4 H7 H7 H 0 1 N N N 55.332 11.788 6.060 -11.755 2.263 0.429 H7 KC4 39 KC4 H8 H8 H 0 1 N N N 56.934 12.726 8.215 -9.815 1.174 1.089 H8 KC4 40 KC4 H9 H9 H 0 1 N N N 57.419 12.360 10.312 -6.320 1.049 -1.802 H9 KC4 41 KC4 H10 H10 H 0 1 N N N 57.347 13.141 12.658 -4.360 -0.146 -0.925 H10 KC4 42 KC4 H11 H11 H 0 1 N N N 54.614 11.787 16.204 -1.909 -2.510 1.984 H11 KC4 43 KC4 H12 H12 H 0 1 N N N 54.985 10.681 14.839 -2.922 -3.561 0.965 H12 KC4 44 KC4 H13 H13 H 0 1 N N N 55.828 9.810 17.016 -1.494 -3.037 -0.994 H13 KC4 45 KC4 H14 H14 H 0 1 N N N 57.157 10.123 15.849 -0.532 -3.740 0.328 H14 KC4 46 KC4 H15 H15 H 0 1 N N N 58.996 11.313 18.106 0.816 -2.435 -1.636 H15 KC4 47 KC4 H16 H16 H 0 1 N N N 60.107 9.935 19.064 2.974 -1.872 -2.335 H16 KC4 48 KC4 H17 H17 H 0 1 N N N 61.005 9.120 21.340 4.784 -0.423 -3.362 H17 KC4 49 KC4 H18 H18 H 0 1 N N N 59.729 4.696 19.578 6.271 0.254 1.291 H18 KC4 50 KC4 H19 H19 H 0 1 N N N 58.617 12.202 16.196 -0.411 0.474 -0.401 H19 KC4 51 KC4 H20 H20 H 0 1 N N N 58.184 13.334 17.521 -1.424 -0.576 -1.420 H20 KC4 52 KC4 H21 H21 H 0 1 N N N 57.528 14.102 15.215 -2.801 0.653 0.236 H21 KC4 53 KC4 H22 H22 H 0 1 N N N 56.174 14.008 16.392 -1.839 -0.049 1.558 H22 KC4 54 KC4 H23 H23 H 0 1 N N N 53.141 12.374 12.788 -6.456 -0.932 2.720 H23 KC4 55 KC4 H24 H24 H 0 1 N N N 53.211 11.599 10.442 -8.418 0.269 1.859 H24 KC4 56 # # 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 KC4 C01 N02 SING N N 1 KC4 N02 C03 SING N N 2 KC4 O04 C03 DOUB N N 3 KC4 C03 C05 SING N N 4 KC4 C05 C06 DOUB Y N 5 KC4 C05 C32 SING Y N 6 KC4 C06 C07 SING Y N 7 KC4 C32 C31 DOUB Y N 8 KC4 C07 C08 DOUB Y N 9 KC4 C31 C08 SING Y N 10 KC4 C08 O09 SING N N 11 KC4 O09 C10 SING N N 12 KC4 C10 C11 SING N N 13 KC4 C10 C30 SING N N 14 KC4 C11 C12 SING N N 15 KC4 C30 C29 SING N N 16 KC4 C12 C13 SING N N 17 KC4 C29 C13 SING N N 18 KC4 C13 N14 SING N N 19 KC4 N14 C15 SING N N 20 KC4 C15 O16 DOUB N N 21 KC4 C15 N17 SING N N 22 KC4 N17 C18 SING N N 23 KC4 C28 C18 DOUB Y N 24 KC4 C28 C27 SING Y N 25 KC4 C18 C19 SING Y N 26 KC4 C27 C21 DOUB Y N 27 KC4 F24 C23 SING N N 28 KC4 F26 C23 SING N N 29 KC4 C19 C20 DOUB Y N 30 KC4 C23 O22 SING N N 31 KC4 C23 F25 SING N N 32 KC4 C21 C20 SING Y N 33 KC4 C21 O22 SING N N 34 KC4 C10 H1 SING N N 35 KC4 C13 H2 SING N N 36 KC4 C20 H3 SING N N 37 KC4 C28 H4 SING N N 38 KC4 C01 H5 SING N N 39 KC4 C01 H6 SING N N 40 KC4 C01 H7 SING N N 41 KC4 N02 H8 SING N N 42 KC4 C06 H9 SING N N 43 KC4 C07 H10 SING N N 44 KC4 C11 H11 SING N N 45 KC4 C11 H12 SING N N 46 KC4 C12 H13 SING N N 47 KC4 C12 H14 SING N N 48 KC4 N14 H15 SING N N 49 KC4 N17 H16 SING N N 50 KC4 C19 H17 SING N N 51 KC4 C27 H18 SING N N 52 KC4 C29 H19 SING N N 53 KC4 C29 H20 SING N N 54 KC4 C30 H21 SING N N 55 KC4 C30 H22 SING N N 56 KC4 C31 H23 SING N N 57 KC4 C32 H24 SING N N 58 # # 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 KC4 SMILES ACDLabs 12.01 "C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3" KC4 InChI InChI 1.03 "InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-" KC4 InChIKey InChI 1.03 JNPWHXLRBKEIPP-RZDIXWSQSA-N KC4 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1" KC4 SMILES CACTVS 3.385 "CNC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1" KC4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F" KC4 SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F" # # 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 KC4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide" KC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methyl-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KC4 "Create component" 2018-11-19 RCSB KC4 "Initial release" 2019-11-20 RCSB ##