data_C1W # _chem_comp.id C1W _chem_comp.name "2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl2 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-04 _chem_comp.pdbx_modified_date 2018-10-19 _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 393.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1W _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 6EW7 _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 C1W C1 C1 C 0 1 Y N N 9.995 3.227 1.704 6.031 -1.837 -0.486 C1 C1W 1 C1W C2 C2 C 0 1 Y N N 10.783 2.930 2.792 5.374 -2.735 0.339 C2 C1W 2 C1W C3 C3 C 0 1 Y N N 11.903 2.146 2.707 4.209 -2.359 0.986 C3 C1W 3 C1W C7 C4 C 0 1 Y N N 13.253 0.714 -2.757 1.957 2.613 -0.230 C7 C1W 4 C1W C8 C5 C 0 1 Y N N 14.524 0.726 -3.307 0.585 2.776 -0.208 C8 C1W 5 C1W C9 C6 C 0 1 Y N N 15.281 1.990 -1.576 0.326 0.488 -0.080 C9 C1W 6 C1W C10 C7 C 0 1 Y N N 16.357 3.361 0.244 -1.895 -0.413 0.120 C10 C1W 7 C1W C11 C8 C 0 1 Y N N 16.990 4.595 0.348 -2.383 0.674 0.840 C11 C1W 8 C1W C12 C9 C 0 1 Y N N 17.025 5.259 1.564 -3.739 0.871 0.960 C12 C1W 9 C1W C13 C10 C 0 1 Y N N 16.423 4.716 2.702 -4.630 -0.023 0.357 C13 C1W 10 C1W C14 C11 C 0 1 Y N N 15.799 3.472 2.576 -4.137 -1.116 -0.366 C14 C1W 11 C1W C15 C12 C 0 1 Y N N 15.781 2.789 1.373 -2.777 -1.306 -0.481 C15 C1W 12 C1W C16 C13 C 0 1 N N N 16.522 5.485 3.988 -6.083 0.184 0.483 C16 C1W 13 C1W F F1 F 0 1 N N N 10.414 3.398 4.020 5.871 -3.980 0.512 F C1W 14 C1W C4 C14 C 0 1 Y N N 12.271 1.657 1.466 3.700 -1.088 0.810 C4 C1W 15 C1W C5 C15 C 0 1 Y N N 11.492 1.917 0.343 4.357 -0.186 -0.016 C5 C1W 16 C1W C C16 C 0 1 Y N N 10.368 2.726 0.465 5.529 -0.563 -0.660 C C1W 17 C1W N N1 N 0 1 N N N 11.856 1.380 -0.909 3.846 1.105 -0.192 N C1W 18 C1W C6 C17 C 0 1 Y N N 13.067 1.387 -1.542 2.476 1.316 -0.173 C6 C1W 19 C1W N2 N2 N 0 1 Y N N 14.092 2.024 -0.954 1.636 0.289 -0.099 N2 C1W 20 C1W N1 N3 N 0 1 Y N N 15.550 1.387 -2.746 -0.193 1.706 -0.133 N1 C1W 21 C1W CL1 CL1 CL 0 0 N N N 11.982 -0.176 -3.539 3.013 3.988 -0.334 CL1 C1W 22 C1W N3 N4 N 0 1 N N N 16.319 2.650 -0.978 -0.522 -0.605 -0.003 N3 C1W 23 C1W CL CL2 CL 0 0 N N N 15.059 2.696 3.937 -5.237 -2.230 -1.116 CL C1W 24 C1W O1 O1 O 0 1 N N N 15.463 5.436 4.754 -6.556 1.236 1.180 O1 C1W 25 C1W O O2 O 0 1 N N N 17.540 6.111 4.291 -6.856 -0.594 -0.041 O C1W 26 C1W H1 H1 H 0 1 N N N 9.109 3.835 1.812 6.940 -2.132 -0.989 H1 C1W 27 C1W H2 H2 H 0 1 N N N 12.485 1.915 3.587 3.698 -3.061 1.628 H2 C1W 28 C1W H5 H3 H 0 1 N N N 14.697 0.182 -4.224 0.152 3.764 -0.251 H5 C1W 29 C1W H7 H4 H 0 1 N N N 17.455 5.037 -0.521 -1.695 1.365 1.306 H7 C1W 30 C1W H8 H5 H 0 1 N N N 17.526 6.213 1.633 -4.116 1.715 1.518 H8 C1W 31 C1W H9 H6 H 0 1 N N N 15.321 1.814 1.311 -2.396 -2.148 -1.039 H9 C1W 32 C1W H3 H7 H 0 1 N N N 13.171 1.068 1.368 2.791 -0.795 1.315 H3 C1W 33 C1W H H8 H 0 1 N N N 9.782 2.966 -0.410 6.041 0.137 -1.303 H C1W 34 C1W H4 H9 H 0 1 N N N 11.118 0.926 -1.408 4.450 1.852 -0.326 H4 C1W 35 C1W H6 H10 H 0 1 N N N 17.183 2.626 -1.482 -0.159 -1.504 -0.034 H6 C1W 36 C1W H10 H11 H 0 1 N N N 15.618 5.944 5.542 -7.516 1.331 1.235 H10 C1W 37 # 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 C1W CL1 C7 SING N N 1 C1W C8 C7 DOUB Y N 2 C1W C8 N1 SING Y N 3 C1W C7 C6 SING Y N 4 C1W N1 C9 DOUB Y N 5 C1W C9 N3 SING N N 6 C1W C9 N2 SING Y N 7 C1W C6 N2 DOUB Y N 8 C1W C6 N SING N N 9 C1W N3 C10 SING N N 10 C1W N C5 SING N N 11 C1W C10 C11 DOUB Y N 12 C1W C10 C15 SING Y N 13 C1W C5 C DOUB Y N 14 C1W C5 C4 SING Y N 15 C1W C11 C12 SING Y N 16 C1W C C1 SING Y N 17 C1W C15 C14 DOUB Y N 18 C1W C4 C3 DOUB Y N 19 C1W C12 C13 DOUB Y N 20 C1W C1 C2 DOUB Y N 21 C1W C14 C13 SING Y N 22 C1W C14 CL SING N N 23 C1W C13 C16 SING N N 24 C1W C3 C2 SING Y N 25 C1W C2 F SING N N 26 C1W C16 O DOUB N N 27 C1W C16 O1 SING N N 28 C1W C1 H1 SING N N 29 C1W C3 H2 SING N N 30 C1W C8 H5 SING N N 31 C1W C11 H7 SING N N 32 C1W C12 H8 SING N N 33 C1W C15 H9 SING N N 34 C1W C4 H3 SING N N 35 C1W C H SING N N 36 C1W N H4 SING N N 37 C1W N3 H6 SING N N 38 C1W O1 H10 SING N N 39 # 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 C1W InChI InChI 1.03 "InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)" C1W InChIKey InChI 1.03 WDFNHFCRBOZIRF-UHFFFAOYSA-N C1W SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl" C1W SMILES CACTVS 3.385 "OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl" C1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F" C1W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)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 C1W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)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 C1W "Create component" 2017-11-04 RCSB C1W "Initial release" 2018-10-24 RCSB #