data_99K # _chem_comp.id 99K _chem_comp.name "3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 Cl 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 2017-05-02 _chem_comp.pdbx_modified_date 2018-03-29 _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 318.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99K _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 5NUD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 99K O1 O1 O -1 1 N N N 25.071 0.945 -53.400 5.084 -1.237 -0.469 O1 99K 1 99K O3 O2 O 0 1 N N N 24.788 2.696 -54.758 3.456 -1.816 0.741 O3 99K 2 99K C11 C1 C 0 1 Y N N 24.390 -2.655 -54.173 -0.106 -0.236 -0.037 C11 99K 3 99K C13 C2 C 0 1 Y N N 23.754 -4.908 -54.627 -1.876 1.244 0.033 C13 99K 4 99K C14 C3 C 0 1 Y N N 24.733 -5.426 -53.766 -2.792 0.211 0.008 C14 99K 5 99K C15 C4 C 0 1 Y N N 25.543 -4.506 -53.091 -2.338 -1.100 -0.037 C15 99K 6 99K C16 C5 C 0 1 Y N N 25.360 -3.127 -53.268 -0.972 -1.325 -0.065 C16 99K 7 99K C18 C6 C 0 1 N N N 24.961 -6.931 -53.577 -4.270 0.504 0.029 C18 99K 8 99K N2 N1 N 1 1 N N N 24.623 1.500 -54.612 4.049 -0.960 0.110 N2 99K 9 99K C4 C7 C 0 1 Y N N 23.969 0.771 -55.561 3.512 0.418 0.047 C4 99K 10 99K C5 C8 C 0 1 Y N N 23.491 1.434 -56.717 4.367 1.505 0.068 C5 99K 11 99K C6 C9 C 0 1 Y N N 22.785 0.756 -57.711 3.819 2.780 0.001 C6 99K 12 99K C7 C10 C 0 1 Y N N 22.569 -0.611 -57.514 2.449 2.924 -0.083 C7 99K 13 99K N8 N2 N 0 1 Y N N 23.043 -1.244 -56.416 1.658 1.869 -0.100 N8 99K 14 99K C9 C11 C 0 1 Y N N 23.738 -0.624 -55.430 2.141 0.637 -0.038 C9 99K 15 99K N10 N3 N 0 1 N N N 24.172 -1.318 -54.331 1.269 -0.447 -0.066 N10 99K 16 99K N12 N4 N 0 1 Y N N 23.603 -3.574 -54.780 -0.580 1.000 0.010 N12 99K 17 99K CL CL1 CL 0 0 N N N 26.401 -2.059 -52.341 -0.348 -2.944 -0.135 CL17 99K 18 99K F19 F1 F 0 1 N N N 23.930 -7.665 -54.049 -4.865 -0.015 -1.125 F19 99K 19 99K F20 F2 F 0 1 N N N 26.055 -7.292 -54.274 -4.847 -0.088 1.158 F20 99K 20 99K F21 F3 F 0 1 N N N 25.163 -7.265 -52.276 -4.470 1.888 0.075 F21 99K 21 99K H1 H1 H 0 1 N N N 23.113 -5.584 -55.174 -2.225 2.265 0.068 H1 99K 22 99K H2 H2 H 0 1 N N N 26.317 -4.862 -52.427 -3.034 -1.925 -0.057 H2 99K 23 99K H3 H3 H 0 1 N N N 23.678 2.491 -56.832 5.436 1.366 0.134 H3 99K 24 99K H4 H4 H 0 1 N N N 22.422 1.264 -58.592 4.459 3.650 0.015 H4 99K 25 99K H5 H5 H 0 1 N N N 22.014 -1.172 -58.251 2.019 3.914 -0.134 H5 99K 26 99K H6 H6 H 0 1 N N N 24.357 -0.760 -53.522 1.621 -1.350 -0.105 H6 99K 27 # 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 99K C6 C7 DOUB Y N 1 99K C6 C5 SING Y N 2 99K C7 N8 SING Y N 3 99K C5 C4 DOUB Y N 4 99K N8 C9 DOUB Y N 5 99K C4 C9 SING Y N 6 99K C4 N2 SING N N 7 99K C9 N10 SING N N 8 99K N12 C13 DOUB Y N 9 99K N12 C11 SING Y N 10 99K O3 N2 DOUB N N 11 99K C13 C14 SING Y N 12 99K N2 O1 SING N N 13 99K N10 C11 SING N N 14 99K F20 C18 SING N N 15 99K C11 C16 DOUB Y N 16 99K F19 C18 SING N N 17 99K C14 C18 SING N N 18 99K C14 C15 DOUB Y N 19 99K C18 F21 SING N N 20 99K C16 C15 SING Y N 21 99K C16 CL SING N N 22 99K C13 H1 SING N N 23 99K C15 H2 SING N N 24 99K C5 H3 SING N N 25 99K C6 H4 SING N N 26 99K C7 H5 SING N N 27 99K N10 H6 SING N N 28 # 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 99K InChI InChI 1.03 "InChI=1S/C11H6ClF3N4O2/c12-7-4-6(11(13,14)15)5-17-9(7)18-10-8(19(20)21)2-1-3-16-10/h1-5H,(H,16,17,18)" 99K InChIKey InChI 1.03 OPIRLHGQOCBRTR-UHFFFAOYSA-N 99K SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F" 99K SMILES CACTVS 3.385 "[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F" 99K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)Nc2c(cc(cn2)C(F)(F)F)Cl)[N+](=O)[O-]" 99K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)Nc2c(cc(cn2)C(F)(F)F)Cl)[N+](=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 99K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 99K "Create component" 2017-05-02 EBI 99K "Initial release" 2018-04-04 RCSB #