data_4P3 # _chem_comp.id 4P3 _chem_comp.name "6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H16 Cl2 F4 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-30 _chem_comp.pdbx_modified_date 2015-06-12 _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 515.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4P3 _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 4ZJR _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 4P3 O2 O1 O 0 1 N N N -7.805 32.680 6.308 -6.128 -2.978 -1.847 O2 4P3 1 4P3 C20 C1 C 0 1 N N N -9.047 32.746 6.353 -6.669 -2.039 -1.298 C20 4P3 2 4P3 N1 N1 N 0 1 N N N -9.694 33.917 6.341 -8.004 -1.879 -1.394 N1 4P3 3 4P3 C19 C2 C 0 1 Y N N -9.825 31.477 6.401 -5.864 -1.074 -0.519 C19 4P3 4 4P3 C21 C3 C 0 1 Y N N -11.225 31.451 6.498 -6.484 0.006 0.113 C21 4P3 5 4P3 C22 C4 C 0 1 Y N N -11.938 30.251 6.523 -5.734 0.906 0.841 C22 4P3 6 4P3 C C5 C 0 1 Y N N -11.240 29.070 6.441 -4.364 0.746 0.948 C 4P3 7 4P3 CL CL1 CL 0 0 N N N -12.086 27.499 6.494 -3.428 1.884 1.866 CL 4P3 8 4P3 C18 C6 C 0 1 Y N N -9.117 30.294 6.279 -4.485 -1.244 -0.409 C18 4P3 9 4P3 C1 C7 C 0 1 Y N N -9.772 29.099 6.291 -3.733 -0.331 0.321 C1 4P3 10 4P3 C2 C8 C 0 1 Y N N -8.979 27.871 6.186 -2.265 -0.504 0.443 C2 4P3 11 4P3 C17 C9 C 0 1 Y N N -8.310 27.544 5.014 -1.411 0.566 0.177 C17 4P3 12 4P3 C14 C10 C 0 1 Y N N -7.537 26.370 4.975 -0.043 0.400 0.291 C14 4P3 13 4P3 O1 O2 O 0 1 N N N -6.828 25.910 3.925 0.791 1.442 0.033 O1 4P3 14 4P3 C15 C11 C 0 1 N N N -6.723 26.559 2.684 0.186 2.679 -0.351 C15 4P3 15 4P3 C16 C12 C 0 1 N N N -6.053 25.540 1.766 1.276 3.724 -0.598 C16 4P3 16 4P3 F3 F1 F 0 1 N N N -6.487 25.921 0.602 0.683 4.935 -0.974 F3 4P3 17 4P3 F2 F2 F 0 1 N N N -4.727 25.614 1.745 2.016 3.912 0.574 F2 4P3 18 4P3 F1 F3 F 0 1 N N N -6.420 24.297 2.126 2.123 3.283 -1.620 F1 4P3 19 4P3 C5 C13 C 0 1 Y N N -7.497 25.512 6.147 0.479 -0.835 0.671 C5 4P3 20 4P3 C4 C14 C 0 1 Y N N -8.191 25.882 7.278 -0.372 -1.899 0.935 C4 4P3 21 4P3 C3 C15 C 0 1 Y N N -8.919 27.050 7.298 -1.738 -1.735 0.828 C3 4P3 22 4P3 N N2 N 0 1 N N N -6.743 24.371 6.125 1.864 -1.003 0.787 N 4P3 23 4P3 C6 C16 C 0 1 N N N -5.287 24.456 5.862 2.530 -0.740 2.065 C6 4P3 24 4P3 C7 C17 C 0 1 N N N -7.354 23.256 6.414 2.585 -1.405 -0.278 C7 4P3 25 4P3 O O3 O 0 1 N N N -8.564 23.203 6.392 2.033 -1.623 -1.339 O 4P3 26 4P3 C8 C18 C 0 1 Y N N -6.431 22.117 6.724 4.046 -1.582 -0.156 C8 4P3 27 4P3 C13 C19 C 0 1 Y N N -5.910 21.837 8.083 4.907 -0.513 -0.421 C13 4P3 28 4P3 CL1 CL2 CL 0 0 N N N -6.361 22.762 9.538 4.262 1.028 -0.895 CL1 4P3 29 4P3 C12 C20 C 0 1 Y N N -5.037 20.796 8.299 6.272 -0.686 -0.305 C12 4P3 30 4P3 C11 C21 C 0 1 Y N N -4.616 20.039 7.233 6.789 -1.913 0.072 C11 4P3 31 4P3 C10 C22 C 0 1 Y N N -5.049 20.260 5.917 5.944 -2.976 0.336 C10 4P3 32 4P3 C9 C23 C 0 1 Y N N -5.930 21.277 5.603 4.575 -2.818 0.230 C9 4P3 33 4P3 F F4 F 0 1 N N N -6.325 21.467 4.311 3.751 -3.857 0.488 F 4P3 34 4P3 H1 H1 H 0 1 N N N -9.178 34.773 6.295 -8.533 -2.514 -1.902 H1 4P3 35 4P3 H2 H2 H 0 1 N N N -10.693 33.937 6.378 -8.436 -1.129 -0.956 H2 4P3 36 4P3 H3 H3 H 0 1 N N N -11.765 32.384 6.555 -7.553 0.137 0.032 H3 4P3 37 4P3 H4 H4 H 0 1 N N N -13.015 30.251 6.605 -6.217 1.740 1.328 H4 4P3 38 4P3 H5 H5 H 0 1 N N N -8.042 30.318 6.174 -4.001 -2.079 -0.895 H5 4P3 39 4P3 H6 H6 H 0 1 N N N -8.382 28.182 4.145 -1.818 1.521 -0.118 H6 4P3 40 4P3 H7 H7 H 0 1 N N N -6.106 27.466 2.772 -0.391 2.533 -1.264 H7 4P3 41 4P3 H8 H8 H 0 1 N N N -7.719 26.828 2.302 -0.474 3.023 0.445 H8 4P3 42 4P3 H9 H9 H 0 1 N N N -8.164 25.252 8.155 0.035 -2.855 1.229 H9 4P3 43 4P3 H10 H10 H 0 1 N N N -9.451 27.330 8.195 -2.399 -2.563 1.039 H10 4P3 44 4P3 H11 H11 H 0 1 N N N -4.851 23.447 5.883 2.553 -1.655 2.657 H11 4P3 45 4P3 H12 H12 H 0 1 N N N -5.119 24.908 4.873 3.549 -0.400 1.882 H12 4P3 46 4P3 H13 H13 H 0 1 N N N -4.811 25.077 6.635 1.982 0.030 2.609 H13 4P3 47 4P3 H14 H14 H 0 1 N N N -4.686 20.576 9.297 6.938 0.139 -0.510 H14 4P3 48 4P3 H15 H15 H 0 1 N N N -3.918 19.235 7.417 7.857 -2.041 0.160 H15 4P3 49 4P3 H16 H16 H 0 1 N N N -4.684 19.618 5.129 6.355 -3.931 0.629 H16 4P3 50 # 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 4P3 F3 C16 SING N N 1 4P3 F2 C16 SING N N 2 4P3 C16 F1 SING N N 3 4P3 C16 C15 SING N N 4 4P3 C15 O1 SING N N 5 4P3 O1 C14 SING N N 6 4P3 F C9 SING N N 7 4P3 C14 C17 DOUB Y N 8 4P3 C14 C5 SING Y N 9 4P3 C17 C2 SING Y N 10 4P3 C9 C10 DOUB Y N 11 4P3 C9 C8 SING Y N 12 4P3 C6 N SING N N 13 4P3 C10 C11 SING Y N 14 4P3 N C5 SING N N 15 4P3 N C7 SING N N 16 4P3 C5 C4 DOUB Y N 17 4P3 C2 C1 SING N N 18 4P3 C2 C3 DOUB Y N 19 4P3 C18 C1 DOUB Y N 20 4P3 C18 C19 SING Y N 21 4P3 C1 C SING Y N 22 4P3 O2 C20 DOUB N N 23 4P3 N1 C20 SING N N 24 4P3 C20 C19 SING N N 25 4P3 O C7 DOUB N N 26 4P3 C19 C21 DOUB Y N 27 4P3 C7 C8 SING N N 28 4P3 C CL SING N N 29 4P3 C C22 DOUB Y N 30 4P3 C21 C22 SING Y N 31 4P3 C8 C13 DOUB Y N 32 4P3 C11 C12 DOUB Y N 33 4P3 C4 C3 SING Y N 34 4P3 C13 C12 SING Y N 35 4P3 C13 CL1 SING N N 36 4P3 N1 H1 SING N N 37 4P3 N1 H2 SING N N 38 4P3 C21 H3 SING N N 39 4P3 C22 H4 SING N N 40 4P3 C18 H5 SING N N 41 4P3 C17 H6 SING N N 42 4P3 C15 H7 SING N N 43 4P3 C15 H8 SING N N 44 4P3 C4 H9 SING N N 45 4P3 C3 H10 SING N N 46 4P3 C6 H11 SING N N 47 4P3 C6 H12 SING N N 48 4P3 C6 H13 SING N N 49 4P3 C12 H14 SING N N 50 4P3 C11 H15 SING N N 51 4P3 C10 H16 SING N N 52 # 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 4P3 SMILES ACDLabs 12.01 "O=C(c1ccc(Cl)c(c1)c2ccc(c(c2)OCC(F)(F)F)N(C(c3c(cccc3F)Cl)=O)C)N" 4P3 InChI InChI 1.03 "InChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)" 4P3 InChIKey InChI 1.03 NVMQCZDBIJGVBJ-UHFFFAOYSA-N 4P3 SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)c1c(F)cccc1Cl)c2ccc(cc2OCC(F)(F)F)c3cc(ccc3Cl)C(N)=O" 4P3 SMILES CACTVS 3.385 "CN(C(=O)c1c(F)cccc1Cl)c2ccc(cc2OCC(F)(F)F)c3cc(ccc3Cl)C(N)=O" 4P3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(c1ccc(cc1OCC(F)(F)F)c2cc(ccc2Cl)C(=O)N)C(=O)c3c(cccc3Cl)F" 4P3 SMILES "OpenEye OEToolkits" 1.9.2 "CN(c1ccc(cc1OCC(F)(F)F)c2cc(ccc2Cl)C(=O)N)C(=O)c3c(cccc3Cl)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 4P3 "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide" 4P3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-(5-aminocarbonyl-2-chloranyl-phenyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]-2-chloranyl-6-fluoranyl-N-methyl-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 4P3 "Create component" 2015-04-30 RCSB 4P3 "Initial release" 2015-06-17 RCSB #