data_D59 # _chem_comp.id D59 _chem_comp.name "N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-24 _chem_comp.pdbx_modified_date 2015-05-08 _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 325.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D59 _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 4RYH _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 D59 CL1 CL1 CL 0 0 N N N 6.217 32.754 -11.019 -3.797 2.920 -0.671 CL1 D59 1 D59 C1 C1 C 0 1 Y N N 6.307 30.991 -11.212 -3.406 1.259 -0.349 C1 D59 2 D59 C2 C2 C 0 1 Y N N 5.239 30.272 -11.762 -2.106 0.814 -0.498 C2 D59 3 D59 C6 C6 C 0 1 Y N N 7.470 30.381 -10.795 -4.396 0.384 0.062 C6 D59 4 D59 C5 C5 C 0 1 Y N N 7.499 29.019 -10.924 -4.088 -0.941 0.320 C5 D59 5 D59 CL2 CL2 CL 0 0 N N N 8.917 28.166 -10.367 -5.332 -2.036 0.835 CL2 D59 6 D59 C4 C4 C 0 1 Y N N 6.473 28.277 -11.485 -2.790 -1.392 0.168 C4 D59 7 D59 C3 C3 C 0 1 Y N N 5.322 28.891 -11.915 -1.794 -0.514 -0.240 C3 D59 8 D59 N1 N1 N 0 1 N N N 4.301 28.077 -12.453 -0.480 -0.967 -0.390 N1 D59 9 D59 C7 C7 C 0 1 N N N 3.170 28.556 -12.969 0.551 -0.173 -0.038 C7 D59 10 D59 O1 O1 O 0 1 N N N 2.792 29.725 -12.931 0.338 0.900 0.492 O1 D59 11 D59 C8 C8 C 0 1 Y N N 2.127 27.599 -13.342 1.940 -0.606 -0.299 C8 D59 12 D59 C9 C9 C 0 1 Y N N 1.298 27.518 -14.448 3.012 0.146 0.187 C9 D59 13 D59 C14 C14 C 0 1 N N N 1.580 28.382 -15.654 2.755 1.402 0.979 C14 D59 14 D59 C13 C13 C 0 1 Y N N 1.854 26.873 -12.160 2.186 -1.772 -1.026 C13 D59 15 D59 C12 C12 C 0 1 Y N N 0.843 25.922 -12.070 3.485 -2.171 -1.265 C12 D59 16 D59 C11 C11 C 0 1 Y N N 0.067 25.783 -13.215 4.542 -1.418 -0.786 C11 D59 17 D59 C10 C10 C 0 1 Y N N 0.297 26.554 -14.376 4.305 -0.264 -0.059 C10 D59 18 D59 N2 N2 N 1 1 N N N -0.614 26.294 -15.368 5.443 0.531 0.454 N2 D59 19 D59 O2 O2 O 0 1 N N N -0.876 25.123 -15.635 6.579 0.106 0.351 O2 D59 20 D59 O3 O3 O -1 1 N N N -1.205 27.244 -15.870 5.242 1.612 0.980 O3 D59 21 D59 H1 H1 H 0 1 N N N 4.344 30.793 -12.070 -1.333 1.499 -0.815 H1 D59 22 D59 H2 H2 H 0 1 N N N 8.302 30.940 -10.394 -5.410 0.734 0.182 H2 D59 23 D59 H3 H3 H 0 1 N N N 6.579 27.207 -11.585 -2.550 -2.425 0.370 H3 D59 24 D59 H4 H4 H 0 1 N N N 4.434 27.086 -12.446 -0.310 -1.853 -0.747 H4 D59 25 D59 H5 H5 H 0 1 N N N 1.020 29.325 -15.569 2.730 2.258 0.305 H5 D59 26 D59 H6 H6 H 0 1 N N N 2.657 28.599 -15.706 1.799 1.317 1.495 H6 D59 27 D59 H7 H7 H 0 1 N N N 1.268 27.852 -16.566 3.552 1.539 1.710 H7 D59 28 D59 H8 H8 H 0 1 N N N 2.459 27.066 -11.286 1.362 -2.360 -1.400 H8 D59 29 D59 H9 H9 H 0 1 N N N 0.674 25.336 -11.179 3.677 -3.072 -1.828 H9 D59 30 D59 H10 H10 H 0 1 N N N -0.737 25.062 -13.217 5.557 -1.735 -0.976 H10 D59 31 # 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 D59 O3 N2 SING N N 1 D59 C14 C9 SING N N 2 D59 O2 N2 DOUB N N 3 D59 N2 C10 SING N N 4 D59 C9 C10 DOUB Y N 5 D59 C9 C8 SING Y N 6 D59 C10 C11 SING Y N 7 D59 C8 C7 SING N N 8 D59 C8 C13 DOUB Y N 9 D59 C11 C12 DOUB Y N 10 D59 C7 O1 DOUB N N 11 D59 C7 N1 SING N N 12 D59 N1 C3 SING N N 13 D59 C13 C12 SING Y N 14 D59 C3 C2 DOUB Y N 15 D59 C3 C4 SING Y N 16 D59 C2 C1 SING Y N 17 D59 C4 C5 DOUB Y N 18 D59 C1 CL1 SING N N 19 D59 C1 C6 DOUB Y N 20 D59 C5 C6 SING Y N 21 D59 C5 CL2 SING N N 22 D59 C2 H1 SING N N 23 D59 C6 H2 SING N N 24 D59 C4 H3 SING N N 25 D59 N1 H4 SING N N 26 D59 C14 H5 SING N N 27 D59 C14 H6 SING N N 28 D59 C14 H7 SING N N 29 D59 C13 H8 SING N N 30 D59 C12 H9 SING N N 31 D59 C11 H10 SING N N 32 # 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 D59 SMILES ACDLabs 12.01 "Clc2cc(NC(=O)c1cccc([N+]([O-])=O)c1C)cc(Cl)c2" D59 InChI InChI 1.03 "InChI=1S/C14H10Cl2N2O3/c1-8-12(3-2-4-13(8)18(20)21)14(19)17-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)" D59 InChIKey InChI 1.03 NKIJNFMSYDSAJK-UHFFFAOYSA-N D59 SMILES_CANONICAL CACTVS 3.385 "Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc(Cl)c2" D59 SMILES CACTVS 3.385 "Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc(Cl)c2" D59 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2cc(cc(c2)Cl)Cl" D59 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2cc(cc(c2)Cl)Cl" # 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 D59 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide" D59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3,5-bis(chloranyl)phenyl]-2-methyl-3-nitro-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 D59 "Create component" 2014-12-24 RCSB D59 "Initial release" 2015-05-13 RCSB #