data_8N4 # _chem_comp.id 8N4 _chem_comp.name "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 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 2017-02-21 _chem_comp.pdbx_modified_date 2017-03-24 _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 513.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8N4 _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 5UV3 _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 8N4 C10 C1 C 0 1 N N N 95.744 112.301 14.958 5.409 2.079 -2.743 C10 8N4 1 8N4 C13 C2 C 0 1 N N N 98.251 111.395 15.120 4.228 3.954 -0.826 C13 8N4 2 8N4 C17 C3 C 0 1 Y N N 102.522 116.028 18.771 0.526 -2.377 0.001 C17 8N4 3 8N4 C20 C4 C 0 1 Y N N 103.353 118.625 19.302 -1.642 -3.986 -0.646 C20 8N4 4 8N4 C21 C5 C 0 1 Y N N 103.841 117.951 18.199 -0.365 -4.541 -0.526 C21 8N4 5 8N4 C22 C6 C 0 1 Y N N 103.416 116.653 17.929 0.708 -3.740 -0.204 C22 8N4 6 8N4 C28 C7 C 0 1 Y N N 98.939 115.550 21.559 -2.894 -0.242 -1.300 C28 8N4 7 8N4 C01 C8 C 0 1 Y N N 102.619 111.078 17.506 4.895 -1.764 2.041 C01 8N4 8 8N4 C02 C9 C 0 1 Y N N 101.802 109.993 17.274 5.950 -0.937 2.396 C02 8N4 9 8N4 C03 C10 C 0 1 Y N N 100.427 110.115 17.298 5.877 0.406 2.064 C03 8N4 10 8N4 C04 C11 C 0 1 Y N N 99.851 111.357 17.569 4.761 0.881 1.391 C04 8N4 11 8N4 N05 N1 N 0 1 Y N N 100.664 112.428 17.807 3.775 0.074 1.066 N05 8N4 12 8N4 C06 C12 C 0 1 Y N N 102.031 112.310 17.772 3.806 -1.219 1.366 C06 8N4 13 8N4 C07 C13 C 0 1 N N N 98.330 111.545 17.600 4.678 2.341 1.028 C07 8N4 14 8N4 C08 C14 C 0 1 N N N 97.916 112.257 16.312 4.437 2.479 -0.476 C08 8N4 15 8N4 C09 C15 C 0 1 N N N 96.428 112.594 16.294 5.650 1.941 -1.238 C09 8N4 16 8N4 C11 C16 C 0 1 N N N 96.574 112.612 13.718 5.200 3.554 -3.093 C11 8N4 17 8N4 C12 C17 C 0 1 N N N 98.016 112.180 13.853 3.987 4.092 -2.330 C12 8N4 18 8N4 C14 C18 C 0 1 N N N 102.830 113.587 18.034 2.674 -2.090 0.974 C14 8N4 19 8N4 O15 O1 O 0 1 N N N 104.034 113.655 17.879 2.698 -3.276 1.241 O15 8N4 20 8N4 N16 N2 N 0 1 N N N 102.052 114.700 18.479 1.617 -1.569 0.320 N16 8N4 21 8N4 C18 C19 C 0 1 Y N N 102.016 116.726 19.861 -0.748 -1.815 -0.117 C18 8N4 22 8N4 C19 C20 C 0 1 Y N N 102.442 118.018 20.144 -1.829 -2.616 -0.440 C19 8N4 23 8N4 C23 C21 C 0 1 N N N 103.817 120.042 19.582 -2.791 -4.844 -0.990 C23 8N4 24 8N4 O24 O2 O 0 1 N N N 103.869 120.475 20.759 -2.610 -6.165 -1.188 O24 8N4 25 8N4 O25 O3 O 0 1 N N N 104.146 120.779 18.623 -3.901 -4.361 -1.095 O25 8N4 26 8N4 N26 N3 N 0 1 N N N 101.105 116.114 20.743 -0.931 -0.444 0.090 N26 8N4 27 8N4 C27 C22 C 0 1 Y N N 99.756 115.815 20.467 -2.168 0.145 -0.180 C27 8N4 28 8N4 C29 C23 C 0 1 Y N N 97.611 115.235 21.349 -4.115 0.345 -1.569 C29 8N4 29 8N4 C30 C24 C 0 1 Y N N 97.109 115.188 20.046 -4.621 1.313 -0.724 C30 8N4 30 8N4 C31 C25 C 0 1 Y N N 97.933 115.450 18.965 -3.904 1.700 0.400 C31 8N4 31 8N4 C32 C26 C 0 1 Y N N 99.262 115.762 19.170 -2.676 1.118 0.671 C32 8N4 32 8N4 O33 O4 O 0 1 N N N 97.417 115.383 17.649 -4.403 2.653 1.230 O33 8N4 33 8N4 C34 C27 C 0 1 N N N 96.677 116.498 17.207 -5.674 3.209 0.889 C34 8N4 34 8N4 F35 F1 F 0 1 N N N 97.293 117.644 17.561 -6.636 2.194 0.861 F35 8N4 35 8N4 F36 F2 F 0 1 N N N 95.460 116.440 17.764 -6.035 4.167 1.843 F36 8N4 36 8N4 F37 F3 F 0 1 N N N 96.576 116.437 15.861 -5.596 3.812 -0.371 F37 8N4 37 8N4 H1 H1 H 0 1 N N N 94.823 112.900 14.909 6.273 1.696 -3.286 H1 8N4 38 8N4 H2 H2 H 0 1 N N N 95.487 111.232 14.935 4.523 1.510 -3.023 H2 8N4 39 8N4 H3 H3 H 0 1 N N N 97.610 110.501 15.122 3.364 4.337 -0.283 H3 8N4 40 8N4 H4 H4 H 0 1 N N N 99.307 111.090 15.173 5.115 4.523 -0.546 H4 8N4 41 8N4 H5 H5 H 0 1 N N N 104.553 118.432 17.545 -0.219 -5.599 -0.685 H5 8N4 42 8N4 H6 H6 H 0 1 N N N 103.788 116.135 17.058 1.694 -4.171 -0.112 H6 8N4 43 8N4 H7 H7 H 0 1 N N N 99.338 115.590 22.562 -2.500 -0.998 -1.963 H7 8N4 44 8N4 H8 H8 H 0 1 N N N 103.694 110.974 17.482 4.920 -2.817 2.280 H8 8N4 45 8N4 H9 H9 H 0 1 N N N 102.245 109.030 17.070 6.808 -1.331 2.920 H9 8N4 46 8N4 H10 H10 H 0 1 N N N 99.801 109.255 17.108 6.681 1.077 2.327 H10 8N4 47 8N4 H11 H11 H 0 1 N N N 98.047 112.154 18.471 3.855 2.804 1.572 H11 8N4 48 8N4 H12 H12 H 0 1 N N N 97.834 110.565 17.661 5.612 2.835 1.294 H12 8N4 49 8N4 H13 H13 H 0 1 N N N 98.485 113.195 16.237 3.550 1.910 -0.756 H13 8N4 50 8N4 H14 H14 H 0 1 N N N 96.313 113.665 16.515 5.799 0.891 -0.989 H14 8N4 51 8N4 H15 H15 H 0 1 N N N 95.929 112.003 17.076 6.536 2.510 -0.959 H15 8N4 52 8N4 H16 H16 H 0 1 N N N 96.548 113.697 13.541 6.087 4.123 -2.813 H16 8N4 53 8N4 H17 H17 H 0 1 N N N 96.130 112.089 12.858 5.029 3.653 -4.165 H17 8N4 54 8N4 H18 H18 H 0 1 N N N 98.281 111.551 12.990 3.101 3.523 -2.610 H18 8N4 55 8N4 H19 H19 H 0 1 N N N 98.656 113.075 13.865 3.839 5.143 -2.580 H19 8N4 56 8N4 H20 H20 H 0 1 N N N 101.073 114.538 18.601 1.614 -0.631 0.072 H20 8N4 57 8N4 H21 H21 H 0 1 N N N 102.066 118.541 21.011 -2.814 -2.184 -0.532 H21 8N4 58 8N4 H22 H22 H 0 1 N N N 104.176 121.374 20.753 -3.393 -6.687 -1.412 H22 8N4 59 8N4 H23 H23 H 0 1 N N N 101.447 115.869 21.650 -0.198 0.099 0.421 H23 8N4 60 8N4 H24 H24 H 0 1 N N N 96.964 115.026 22.188 -4.675 0.045 -2.443 H24 8N4 61 8N4 H25 H25 H 0 1 N N N 96.070 114.945 19.881 -5.576 1.770 -0.938 H25 8N4 62 8N4 H26 H26 H 0 1 N N N 99.911 115.963 18.330 -2.116 1.418 1.545 H26 8N4 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 8N4 C11 C12 SING N N 1 8N4 C11 C10 SING N N 2 8N4 C12 C13 SING N N 3 8N4 C10 C09 SING N N 4 8N4 C13 C08 SING N N 5 8N4 F37 C34 SING N N 6 8N4 C09 C08 SING N N 7 8N4 C08 C07 SING N N 8 8N4 C34 F35 SING N N 9 8N4 C34 O33 SING N N 10 8N4 C34 F36 SING N N 11 8N4 C02 C03 DOUB Y N 12 8N4 C02 C01 SING Y N 13 8N4 C03 C04 SING Y N 14 8N4 C01 C06 DOUB Y N 15 8N4 C04 C07 SING N N 16 8N4 C04 N05 DOUB Y N 17 8N4 O33 C31 SING N N 18 8N4 C06 N05 SING Y N 19 8N4 C06 C14 SING N N 20 8N4 O15 C14 DOUB N N 21 8N4 C22 C21 DOUB Y N 22 8N4 C22 C17 SING Y N 23 8N4 C14 N16 SING N N 24 8N4 C21 C20 SING Y N 25 8N4 N16 C17 SING N N 26 8N4 O25 C23 DOUB N N 27 8N4 C17 C18 DOUB Y N 28 8N4 C31 C32 DOUB Y N 29 8N4 C31 C30 SING Y N 30 8N4 C32 C27 SING Y N 31 8N4 C20 C23 SING N N 32 8N4 C20 C19 DOUB Y N 33 8N4 C23 O24 SING N N 34 8N4 C18 C19 SING Y N 35 8N4 C18 N26 SING N N 36 8N4 C30 C29 DOUB Y N 37 8N4 C27 N26 SING N N 38 8N4 C27 C28 DOUB Y N 39 8N4 C29 C28 SING Y N 40 8N4 C10 H1 SING N N 41 8N4 C10 H2 SING N N 42 8N4 C13 H3 SING N N 43 8N4 C13 H4 SING N N 44 8N4 C21 H5 SING N N 45 8N4 C22 H6 SING N N 46 8N4 C28 H7 SING N N 47 8N4 C01 H8 SING N N 48 8N4 C02 H9 SING N N 49 8N4 C03 H10 SING N N 50 8N4 C07 H11 SING N N 51 8N4 C07 H12 SING N N 52 8N4 C08 H13 SING N N 53 8N4 C09 H14 SING N N 54 8N4 C09 H15 SING N N 55 8N4 C11 H16 SING N N 56 8N4 C11 H17 SING N N 57 8N4 C12 H18 SING N N 58 8N4 C12 H19 SING N N 59 8N4 N16 H20 SING N N 60 8N4 C19 H21 SING N N 61 8N4 O24 H22 SING N N 62 8N4 N26 H23 SING N N 63 8N4 C29 H24 SING N N 64 8N4 C30 H25 SING N N 65 8N4 C32 H26 SING N N 66 # 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 8N4 SMILES ACDLabs 12.01 "C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4cccc(c4)OC(F)(F)F)=O" 8N4 InChI InChI 1.03 "InChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-10-4-8-20(16-21)32-24-15-18(26(35)36)12-13-22(24)33-25(34)23-11-5-9-19(31-23)14-17-6-2-1-3-7-17/h4-5,8-13,15-17,32H,1-3,6-7,14H2,(H,33,34)(H,35,36)" 8N4 InChIKey InChI 1.03 OQQHKPTYNRWLGC-UHFFFAOYSA-N 8N4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1" 8N4 SMILES CACTVS 3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1" 8N4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)OC(F)(F)F)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O" 8N4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)OC(F)(F)F)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)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 8N4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid" 8N4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-[[3-(trifluoromethyloxy)phenyl]amino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8N4 "Create component" 2017-02-21 RCSB 8N4 "Initial release" 2017-03-29 RCSB #