data_0C3 # _chem_comp.id 0C3 _chem_comp.name "4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-29 _chem_comp.pdbx_modified_date 2012-01-20 _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 374.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0C3 _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 3UOD _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 0C3 N01 N01 N 0 1 Y N N 3.985 31.804 9.184 -1.335 -1.368 0.733 N01 0C3 1 0C3 N02 N02 N 0 1 Y N N 4.706 31.023 7.096 0.509 -0.021 0.370 N02 0C3 2 0C3 N03 N03 N 0 1 N N N 5.902 28.950 6.908 2.709 -0.816 0.664 N03 0C3 3 0C3 N04 N04 N 0 1 N N N 3.493 33.110 7.258 -1.638 0.849 0.056 N04 0C3 4 0C3 C05 C05 C 0 1 Y N N 4.511 30.734 9.824 -0.569 -2.398 1.063 C05 0C3 5 0C3 C06 C06 C 0 1 Y N N 4.078 31.939 7.848 -0.802 -0.204 0.394 C06 0C3 6 0C3 C07 C07 C 0 1 Y N N 5.239 29.935 7.690 1.337 -1.010 0.690 C07 0C3 7 0C3 C08 C08 C 0 1 Y N N 5.157 29.754 9.068 0.804 -2.250 1.051 C08 0C3 8 0C3 C09 C09 C 0 1 Y N N 6.277 29.226 5.562 3.230 0.454 0.395 C09 0C3 9 0C3 C10 C10 C 0 1 Y N N 5.280 29.212 4.585 2.502 1.589 0.724 C10 0C3 10 0C3 C11 C11 C 0 1 Y N N 5.601 29.461 3.258 3.020 2.842 0.458 C11 0C3 11 0C3 C12 C12 C 0 1 Y N N 6.922 29.726 2.922 4.262 2.965 -0.137 C12 0C3 12 0C3 C13 C13 C 0 1 Y N N 7.922 29.739 3.897 4.990 1.837 -0.466 C13 0C3 13 0C3 C14 C14 C 0 1 Y N N 7.614 29.487 5.231 4.481 0.582 -0.197 C14 0C3 14 0C3 C15 C15 C 0 1 N N N 8.730 29.506 6.252 5.275 -0.648 -0.555 C15 0C3 15 0C3 C16 C16 C 0 1 Y N N 3.097 33.274 5.884 -3.010 0.641 -0.053 C16 0C3 16 0C3 C17 C17 C 0 1 Y N N 3.762 32.638 4.845 -3.897 1.595 0.436 C17 0C3 17 0C3 C18 C18 C 0 1 Y N N 3.372 32.822 3.520 -5.254 1.393 0.331 C18 0C3 18 0C3 C19 C19 C 0 1 Y N N 2.317 33.679 3.252 -5.741 0.228 -0.270 C19 0C3 19 0C3 C20 C20 C 0 1 Y N N 1.650 34.335 4.286 -4.847 -0.729 -0.760 C20 0C3 20 0C3 C21 C21 C 0 1 Y N N 2.045 34.133 5.599 -3.491 -0.518 -0.656 C21 0C3 21 0C3 C22 C22 C 0 1 N N N 1.871 33.876 1.845 -7.194 0.008 -0.384 C22 0C3 22 0C3 O23 O23 O 0 1 N N N 0.650 34.143 1.615 -7.662 -1.116 -0.963 O23 0C3 23 0C3 O24 O24 O 0 1 N N N 2.697 33.749 0.907 -7.970 0.839 0.043 O24 0C3 24 0C3 F25 F25 F 0 1 N N N 8.280 29.367 7.507 6.485 -0.266 -1.145 F25 0C3 25 0C3 F26 F26 F 0 1 N N N 9.386 30.663 6.162 5.534 -1.390 0.602 F26 0C3 26 0C3 F27 F27 F 0 1 N N N 9.577 28.496 6.001 4.544 -1.429 -1.456 F27 0C3 27 0C3 H1 H1 H 0 1 N N N 6.107 28.056 7.306 3.308 -1.560 0.833 H1 0C3 28 0C3 H2 H2 H 0 1 N N N 3.346 33.892 7.864 -1.266 1.730 -0.105 H2 0C3 29 0C3 H3 H3 H 0 1 N N N 4.433 30.640 10.897 -1.014 -3.343 1.338 H3 0C3 30 0C3 H4 H4 H 0 1 N N N 5.581 28.880 9.539 1.451 -3.073 1.316 H4 0C3 31 0C3 H5 H5 H 0 1 N N N 4.257 29.007 4.862 1.531 1.493 1.188 H5 0C3 32 0C3 H6 H6 H 0 1 N N N 4.834 29.449 2.497 2.453 3.725 0.713 H6 0C3 33 0C3 H7 H7 H 0 1 N N N 7.180 29.925 1.892 4.664 3.946 -0.345 H7 0C3 34 0C3 H8 H8 H 0 1 N N N 8.943 29.946 3.613 5.960 1.937 -0.931 H8 0C3 35 0C3 H9 H9 H 0 1 N N N 4.596 31.989 5.067 -3.521 2.495 0.900 H9 0C3 36 0C3 H10 H10 H 0 1 N N N 3.881 32.307 2.719 -5.943 2.134 0.711 H10 0C3 37 0C3 H11 H11 H 0 1 N N N 0.828 34.999 4.064 -5.220 -1.630 -1.224 H11 0C3 38 0C3 H12 H12 H 0 1 N N N 1.534 34.645 6.401 -2.800 -1.256 -1.035 H12 0C3 39 0C3 H13 H13 H 0 1 N N N 0.513 34.218 0.678 -8.623 -1.216 -1.015 H13 0C3 40 # 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 0C3 O24 C22 DOUB N N 1 0C3 O23 C22 SING N N 2 0C3 C22 C19 SING N N 3 0C3 C12 C11 DOUB Y N 4 0C3 C12 C13 SING Y N 5 0C3 C19 C18 DOUB Y N 6 0C3 C19 C20 SING Y N 7 0C3 C11 C10 SING Y N 8 0C3 C18 C17 SING Y N 9 0C3 C13 C14 DOUB Y N 10 0C3 C20 C21 DOUB Y N 11 0C3 C10 C09 DOUB Y N 12 0C3 C17 C16 DOUB Y N 13 0C3 C14 C09 SING Y N 14 0C3 C14 C15 SING N N 15 0C3 C09 N03 SING N N 16 0C3 C21 C16 SING Y N 17 0C3 C16 N04 SING N N 18 0C3 F27 C15 SING N N 19 0C3 F26 C15 SING N N 20 0C3 C15 F25 SING N N 21 0C3 N03 C07 SING N N 22 0C3 N02 C07 DOUB Y N 23 0C3 N02 C06 SING Y N 24 0C3 N04 C06 SING N N 25 0C3 C07 C08 SING Y N 26 0C3 C06 N01 DOUB Y N 27 0C3 C08 C05 DOUB Y N 28 0C3 N01 C05 SING Y N 29 0C3 N03 H1 SING N N 30 0C3 N04 H2 SING N N 31 0C3 C05 H3 SING N N 32 0C3 C08 H4 SING N N 33 0C3 C10 H5 SING N N 34 0C3 C11 H6 SING N N 35 0C3 C12 H7 SING N N 36 0C3 C13 H8 SING N N 37 0C3 C17 H9 SING N N 38 0C3 C18 H10 SING N N 39 0C3 C20 H11 SING N N 40 0C3 C21 H12 SING N N 41 0C3 O23 H13 SING N N 42 # 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 0C3 SMILES ACDLabs 12.01 "FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3" 0C3 InChI InChI 1.03 "InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)" 0C3 InChIKey InChI 1.03 QFNWNXOHCUAEBM-UHFFFAOYSA-N 0C3 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1" 0C3 SMILES CACTVS 3.370 "OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1" 0C3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O" 0C3 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)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 0C3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid" 0C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[[2-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]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 0C3 "Create component" 2011-11-29 RCSB #