data_FOV # _chem_comp.id FOV _chem_comp.name "N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H7 Cl F4 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2018-10-26 _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 398.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOV _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 6D0B _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 FOV O4 O1 O 0 1 N N N 25.232 0.069 -13.357 -0.156 -1.953 2.398 O4 FOV 1 FOV N1 N1 N 0 1 N N N 26.163 -0.165 -12.369 -0.609 -1.682 1.300 N1 FOV 2 FOV O3 O2 O 0 1 N N N 27.480 -0.242 -12.827 -1.696 -2.117 0.965 O3 FOV 3 FOV C3 C1 C 0 1 Y N N 25.826 -0.209 -11.028 0.160 -0.818 0.375 C3 FOV 4 FOV C2 C2 C 0 1 Y N N 26.833 0.013 -10.155 1.439 -0.416 0.707 C2 FOV 5 FOV C4 C3 C 0 1 Y N N 24.513 -0.370 -10.545 -0.403 -0.416 -0.829 C4 FOV 6 FOV N2 N2 N 0 1 N N N 23.529 -0.609 -11.530 -1.694 -0.825 -1.170 N2 FOV 7 FOV C11 C4 C 0 1 Y N N 22.180 -0.793 -11.154 -2.801 -0.159 -0.638 C11 FOV 8 FOV C10 C5 C 0 1 Y N N 21.508 0.277 -10.530 -4.085 -0.607 -0.920 C10 FOV 9 FOV C9 C6 C 0 1 Y N N 20.181 0.111 -10.226 -5.179 0.053 -0.393 C9 FOV 10 FOV CL1 CL1 CL 0 0 N N N 19.349 1.473 -9.515 -6.784 -0.508 -0.745 CL1 FOV 11 FOV C12 C7 C 0 1 Y N N 21.502 -1.983 -11.374 -2.620 0.949 0.179 C12 FOV 12 FOV C13 C8 C 0 1 Y N N 20.134 -2.079 -11.058 -3.718 1.607 0.706 C13 FOV 13 FOV F4 F1 F 0 1 N N N 19.424 -3.244 -11.310 -3.542 2.684 1.501 F4 FOV 14 FOV C8 C9 C 0 1 Y N N 19.449 -1.024 -10.455 -4.996 1.160 0.417 C8 FOV 15 FOV C5 C10 C 0 1 Y N N 24.278 -0.407 -9.212 0.322 0.395 -1.694 C5 FOV 16 FOV C6 C11 C 0 1 Y N N 25.311 -0.168 -8.297 1.598 0.798 -1.354 C6 FOV 17 FOV C1 C12 C 0 1 Y N N 26.594 0.056 -8.809 2.157 0.391 -0.156 C1 FOV 18 FOV S1 S1 S 0 1 N N N 27.916 0.304 -7.832 3.788 0.902 0.271 S1 FOV 19 FOV O1 O3 O 0 1 N N N 27.454 0.648 -6.538 3.970 2.121 -0.435 O1 FOV 20 FOV O2 O4 O 0 1 N N N 28.790 1.123 -8.571 3.805 0.868 1.692 O2 FOV 21 FOV C7 C13 C 0 1 N N N 28.629 -1.221 -7.543 4.861 -0.393 -0.408 C7 FOV 22 FOV F1 F2 F 0 1 N N N 27.734 -2.095 -7.086 4.683 -0.467 -1.794 F1 FOV 23 FOV F2 F3 F 0 1 N N N 29.182 -1.688 -8.648 6.197 -0.088 -0.125 F2 FOV 24 FOV F3 F4 F 0 1 N N N 29.556 -1.102 -6.562 4.531 -1.624 0.170 F3 FOV 25 FOV H1 H1 H 0 1 N N N 27.838 0.158 -10.524 1.878 -0.733 1.641 H1 FOV 26 FOV H2 H2 H 0 1 N N N 23.788 -0.648 -12.495 -1.823 -1.571 -1.777 H2 FOV 27 FOV H3 H3 H 0 1 N N N 22.022 1.198 -10.299 -4.229 -1.471 -1.553 H3 FOV 28 FOV H4 H4 H 0 1 N N N 22.023 -2.834 -11.787 -1.622 1.298 0.404 H4 FOV 29 FOV H5 H5 H 0 1 N N N 18.406 -1.098 -10.185 -5.852 1.674 0.829 H5 FOV 30 FOV H6 H6 H 0 1 N N N 23.283 -0.623 -8.851 -0.112 0.710 -2.632 H6 FOV 31 FOV H7 H7 H 0 1 N N N 25.124 -0.157 -7.233 2.162 1.428 -2.026 H7 FOV 32 # 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 FOV O4 N1 DOUB N N 1 FOV O3 N1 DOUB N N 2 FOV N1 C3 SING N N 3 FOV N2 C11 SING N N 4 FOV N2 C4 SING N N 5 FOV C12 C11 DOUB Y N 6 FOV C12 C13 SING Y N 7 FOV F4 C13 SING N N 8 FOV C11 C10 SING Y N 9 FOV C13 C8 DOUB Y N 10 FOV C3 C4 DOUB Y N 11 FOV C3 C2 SING Y N 12 FOV C4 C5 SING Y N 13 FOV C10 C9 DOUB Y N 14 FOV C8 C9 SING Y N 15 FOV C9 CL1 SING N N 16 FOV C2 C1 DOUB Y N 17 FOV C5 C6 DOUB Y N 18 FOV C1 C6 SING Y N 19 FOV C1 S1 SING N N 20 FOV F2 C7 SING N N 21 FOV O2 S1 DOUB N N 22 FOV S1 C7 SING N N 23 FOV S1 O1 DOUB N N 24 FOV C7 F1 SING N N 25 FOV C7 F3 SING N N 26 FOV C2 H1 SING N N 27 FOV N2 H2 SING N N 28 FOV C10 H3 SING N N 29 FOV C12 H4 SING N N 30 FOV C8 H5 SING N N 31 FOV C5 H6 SING N N 32 FOV C6 H7 SING N N 33 # 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 FOV SMILES ACDLabs 12.01 "O=N(c1c(ccc(c1)S(C(F)(F)F)(=O)=O)Nc2cc(Cl)cc(c2)F)=O" FOV InChI InChI 1.03 "InChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H" FOV InChIKey InChI 1.03 QONODMQQXMILPX-UHFFFAOYSA-N FOV SMILES_CANONICAL CACTVS 3.385 "Fc1cc(Cl)cc(Nc2ccc(cc2[N](=O)=O)[S](=O)(=O)C(F)(F)F)c1" FOV SMILES CACTVS 3.385 "Fc1cc(Cl)cc(Nc2ccc(cc2[N](=O)=O)[S](=O)(=O)C(F)(F)F)c1" FOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1S(=O)(=O)C(F)(F)F)N(=O)=O)Nc2cc(cc(c2)Cl)F" FOV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1S(=O)(=O)C(F)(F)F)N(=O)=O)Nc2cc(cc(c2)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 FOV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline" FOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chloranyl-5-fluoranyl-phenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FOV "Create component" 2018-04-11 RCSB FOV "Initial release" 2018-10-31 RCSB #