data_BXV # _chem_comp.id BXV _chem_comp.name "4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 F3 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-04 _chem_comp.pdbx_modified_date 2018-02-02 _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 438.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXV _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 6AUM _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 BXV F29 F1 F 0 1 N N N -21.684 -8.235 12.639 -7.564 -2.038 0.368 F29 BXV 1 BXV C26 C1 C 0 1 N N N -20.751 -7.619 11.941 -8.350 -0.979 -0.099 C26 BXV 2 BXV F27 F2 F 0 1 N N N -20.117 -6.774 12.741 -8.174 -0.840 -1.480 F27 BXV 3 BXV F28 F3 F 0 1 N N N -21.316 -6.927 10.969 -9.697 -1.241 0.175 F28 BXV 4 BXV O25 O1 O 0 1 N N N -19.838 -8.595 11.416 -7.957 0.230 0.554 O25 BXV 5 BXV C24 C2 C 0 1 Y N N -19.128 -9.290 12.349 -6.669 0.631 0.389 C24 BXV 6 BXV C23 C3 C 0 1 Y N N -19.612 -10.488 12.846 -5.803 -0.122 -0.391 C23 BXV 7 BXV C22 C4 C 0 1 Y N N -18.885 -11.157 13.816 -4.495 0.285 -0.560 C22 BXV 8 BXV C30 C5 C 0 1 Y N N -17.941 -8.762 12.838 -6.221 1.795 0.996 C30 BXV 9 BXV C31 C6 C 0 1 Y N N -17.223 -9.433 13.813 -4.913 2.203 0.828 C31 BXV 10 BXV C1 C7 C 0 1 Y N N -17.679 -10.656 14.310 -4.045 1.447 0.051 C1 BXV 11 BXV N2 N1 N 0 1 N N N -17.102 -11.388 15.308 -2.717 1.860 -0.119 N2 BXV 12 BXV C3 C8 C 0 1 N N N -16.176 -10.995 16.201 -1.730 0.945 -0.196 C3 BXV 13 BXV O21 O2 O 0 1 N N N -15.554 -9.972 16.082 -2.001 -0.241 -0.204 O21 BXV 14 BXV N4 N2 N 0 1 N N N -16.012 -11.783 17.273 -0.445 1.343 -0.263 N4 BXV 15 BXV C5 C9 C 0 1 N N N -15.156 -11.594 18.445 0.627 0.348 -0.346 C5 BXV 16 BXV C20 C10 C 0 1 N N N -14.350 -10.303 18.580 0.999 -0.120 1.062 C20 BXV 17 BXV C19 C11 C 0 1 N N N -13.623 -10.270 19.920 2.118 -1.160 0.975 C19 BXV 18 BXV C8 C12 C 0 1 N N N -12.675 -11.462 20.029 3.344 -0.535 0.305 C8 BXV 19 BXV C7 C13 C 0 1 N N N -13.448 -12.762 19.827 2.972 -0.067 -1.103 C7 BXV 20 BXV C6 C14 C 0 1 N N N -14.183 -12.765 18.494 1.852 0.972 -1.016 C6 BXV 21 BXV O9 O3 O 0 1 N N N -12.067 -11.529 21.309 4.389 -1.506 0.224 O9 BXV 22 BXV C10 C15 C 0 1 Y N N -11.299 -10.516 21.802 5.661 -1.038 0.155 C10 BXV 23 BXV C18 C16 C 0 1 Y N N -10.158 -10.080 21.126 5.892 0.330 0.062 C18 BXV 24 BXV C17 C17 C 0 1 Y N N -9.396 -9.041 21.668 7.180 0.809 -0.008 C17 BXV 25 BXV C13 C18 C 0 1 Y N N -9.776 -8.444 22.883 8.257 -0.081 0.016 C13 BXV 26 BXV C14 C19 C 0 1 N N N -8.966 -7.323 23.479 9.640 0.428 -0.058 C14 BXV 27 BXV O16 O4 O 0 1 N N N -9.463 -6.529 24.268 10.677 -0.433 -0.035 O16 BXV 28 BXV O15 O5 O 0 1 N N N -7.683 -7.180 23.154 9.843 1.623 -0.140 O15 BXV 29 BXV C12 C20 C 0 1 Y N N -10.921 -8.893 23.551 8.021 -1.456 0.110 C12 BXV 30 BXV C11 C21 C 0 1 Y N N -11.681 -9.926 23.007 6.729 -1.926 0.184 C11 BXV 31 BXV H1 H1 H 0 1 N N N -20.544 -10.895 12.482 -6.153 -1.026 -0.867 H1 BXV 32 BXV H2 H2 H 0 1 N N N -19.261 -12.093 14.201 -3.821 -0.301 -1.167 H2 BXV 33 BXV H3 H3 H 0 1 N N N -17.575 -7.821 12.455 -6.897 2.383 1.600 H3 BXV 34 BXV H4 H4 H 0 1 N N N -16.305 -9.008 14.192 -4.565 3.110 1.300 H4 BXV 35 BXV H5 H5 H 0 1 N N N -17.407 -12.337 15.385 -2.507 2.805 -0.182 H5 BXV 36 BXV H6 H6 H 0 1 N N N -16.554 -12.623 17.272 -0.229 2.289 -0.257 H6 BXV 37 BXV H7 H7 H 0 1 N N N -15.793 -11.668 19.339 0.286 -0.505 -0.934 H7 BXV 38 BXV H8 H8 H 0 1 N N N -13.612 -10.249 17.766 1.340 0.732 1.650 H8 BXV 39 BXV H9 H9 H 0 1 N N N -15.031 -9.442 18.516 0.126 -0.565 1.540 H9 BXV 40 BXV H10 H10 H 0 1 N N N -13.046 -9.337 19.998 2.383 -1.493 1.979 H10 BXV 41 BXV H11 H11 H 0 1 N N N -14.360 -10.315 20.735 1.778 -2.012 0.387 H11 BXV 42 BXV H12 H12 H 0 1 N N N -11.908 -11.379 19.245 3.684 0.317 0.893 H12 BXV 43 BXV H13 H13 H 0 1 N N N -14.180 -12.874 20.640 3.845 0.378 -1.581 H13 BXV 44 BXV H14 H14 H 0 1 N N N -12.743 -13.606 19.850 2.631 -0.920 -1.691 H14 BXV 45 BXV H15 H15 H 0 1 N N N -14.739 -13.708 18.384 1.587 1.306 -2.020 H15 BXV 46 BXV H16 H16 H 0 1 N N N -13.455 -12.671 17.674 2.193 1.825 -0.429 H16 BXV 47 BXV H17 H17 H 0 1 N N N -9.867 -10.541 20.194 5.059 1.017 0.043 H17 BXV 48 BXV H18 H18 H 0 1 N N N -8.512 -8.696 21.152 7.359 1.872 -0.081 H18 BXV 49 BXV H19 H19 H 0 1 N N N -8.807 -5.897 24.538 11.564 -0.052 -0.086 H19 BXV 50 BXV H20 H20 H 0 1 N N N -11.215 -8.440 24.486 8.850 -2.147 0.129 H20 BXV 51 BXV H21 H21 H 0 1 N N N -12.567 -10.271 23.519 6.546 -2.988 0.262 H21 BXV 52 # 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 BXV F28 C26 SING N N 1 BXV O25 C26 SING N N 2 BXV O25 C24 SING N N 3 BXV C26 F29 SING N N 4 BXV C26 F27 SING N N 5 BXV C24 C30 DOUB Y N 6 BXV C24 C23 SING Y N 7 BXV C30 C31 SING Y N 8 BXV C23 C22 DOUB Y N 9 BXV C31 C1 DOUB Y N 10 BXV C22 C1 SING Y N 11 BXV C1 N2 SING N N 12 BXV N2 C3 SING N N 13 BXV O21 C3 DOUB N N 14 BXV C3 N4 SING N N 15 BXV N4 C5 SING N N 16 BXV C5 C6 SING N N 17 BXV C5 C20 SING N N 18 BXV C6 C7 SING N N 19 BXV C20 C19 SING N N 20 BXV C7 C8 SING N N 21 BXV C19 C8 SING N N 22 BXV C8 O9 SING N N 23 BXV C18 C17 DOUB Y N 24 BXV C18 C10 SING Y N 25 BXV O9 C10 SING N N 26 BXV C17 C13 SING Y N 27 BXV C10 C11 DOUB Y N 28 BXV C13 C14 SING N N 29 BXV C13 C12 DOUB Y N 30 BXV C11 C12 SING Y N 31 BXV O15 C14 DOUB N N 32 BXV C14 O16 SING N N 33 BXV C23 H1 SING N N 34 BXV C22 H2 SING N N 35 BXV C30 H3 SING N N 36 BXV C31 H4 SING N N 37 BXV N2 H5 SING N N 38 BXV N4 H6 SING N N 39 BXV C5 H7 SING N N 40 BXV C20 H8 SING N N 41 BXV C20 H9 SING N N 42 BXV C19 H10 SING N N 43 BXV C19 H11 SING N N 44 BXV C8 H12 SING N N 45 BXV C7 H13 SING N N 46 BXV C7 H14 SING N N 47 BXV C6 H15 SING N N 48 BXV C6 H16 SING N N 49 BXV C18 H17 SING N N 50 BXV C17 H18 SING N N 51 BXV O16 H19 SING N N 52 BXV C12 H20 SING N N 53 BXV C11 H21 SING N N 54 # 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 BXV SMILES ACDLabs 12.01 "FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O" BXV InChI InChI 1.03 "InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-" BXV InChIKey InChI 1.03 XDVFKCZZXOGEMN-CZIWCDLHSA-N BXV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1" BXV SMILES CACTVS 3.385 "OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1" BXV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F" BXV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)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 BXV "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid" BXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic 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 BXV "Create component" 2017-09-04 RCSB BXV "Initial release" 2018-02-07 RCSB #