data_04T # _chem_comp.id 04T _chem_comp.name "N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-26 _chem_comp.pdbx_modified_date 2013-12-20 _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 349.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04T _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 4H80 _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 04T C1 C1 C 0 1 Y N N 62.039 -61.914 10.165 2.881 -0.789 1.400 C1 04T 1 04T C2 C2 C 0 1 Y N N 62.633 -62.517 11.272 1.640 -0.447 1.899 C2 04T 2 04T C3 C3 C 0 1 Y N N 62.543 -61.894 12.513 0.845 0.464 1.214 C3 04T 3 04T C4 C4 C 0 1 Y N N 61.840 -60.700 12.631 1.302 1.028 0.030 C4 04T 4 04T C5 C5 C 0 1 Y N N 61.248 -60.099 11.526 2.545 0.682 -0.463 C5 04T 5 04T C6 C6 C 0 1 Y N N 61.348 -60.709 10.280 3.333 -0.225 0.221 C6 04T 6 04T S7 S7 S 0 1 N N N 60.663 -60.041 8.998 4.918 -0.664 -0.412 S7 04T 7 04T O8 O8 O 0 1 N N N 59.266 -60.383 8.961 5.310 0.461 -1.187 O8 04T 8 04T O9 O9 O 0 1 N N N 61.298 -60.539 7.810 5.658 -1.057 0.736 O9 04T 9 04T C10 C10 C 0 1 N N N 60.782 -58.385 9.061 4.598 -2.093 -1.483 C10 04T 10 04T N11 N11 N 1 1 N N N 61.738 -60.065 13.870 0.458 1.999 -0.703 N11 04T 11 04T O12 O12 O 0 1 N N N 62.734 -59.590 14.395 0.821 2.427 -1.784 O12 04T 12 04T O13 O13 O -1 1 N N N 60.657 -59.980 14.416 -0.599 2.369 -0.225 O13 04T 13 04T N14 N14 N 0 1 N N N 63.077 -62.439 13.634 -0.412 0.812 1.716 N14 04T 14 04T C15 C15 C 0 1 Y N N 64.312 -62.933 13.869 -1.567 0.259 1.152 C15 04T 15 04T C16 C16 C 0 1 Y N N 64.400 -64.108 14.599 -2.819 0.694 1.567 C16 04T 16 04T C17 C17 C 0 1 Y N N 65.628 -64.675 14.918 -3.959 0.149 1.011 C17 04T 17 04T C18 C18 C 0 1 Y N N 66.809 -64.073 14.505 -3.854 -0.836 0.038 C18 04T 18 04T C19 C19 C 0 1 Y N N 66.720 -62.880 13.778 -2.603 -1.272 -0.377 C19 04T 19 04T C20 C20 C 0 1 Y N N 65.482 -62.304 13.461 -1.462 -0.722 0.174 C20 04T 20 04T N21 N21 N 0 1 N N N 68.018 -64.710 14.880 -5.011 -1.390 -0.526 N21 04T 21 04T C22 C22 C 0 1 N N N 69.303 -64.313 14.789 -6.113 -0.631 -0.685 C22 04T 22 04T C23 C23 C 0 1 N N N 69.666 -62.998 14.164 -7.389 -1.251 -1.193 C23 04T 23 04T O24 O24 O 0 1 N N N 70.191 -65.032 15.212 -6.078 0.552 -0.419 O24 04T 24 04T H1 H1 H 0 1 N N N 62.116 -62.390 9.199 3.502 -1.493 1.934 H1 04T 25 04T H2 H2 H 0 1 N N N 63.157 -63.456 11.168 1.287 -0.888 2.819 H2 04T 26 04T H5 H5 H 0 1 N N N 60.715 -59.166 11.634 2.901 1.120 -1.384 H5 04T 27 04T H10 H10 H 0 1 N N N 60.305 -57.948 8.171 3.909 -1.806 -2.276 H10 04T 28 04T H10A H10A H 0 0 N N N 60.277 -58.015 9.966 5.535 -2.435 -1.922 H10A 04T 29 04T H10B H10B H 0 0 N N N 61.843 -58.095 9.088 4.159 -2.898 -0.893 H10B 04T 30 04T HN14 HN14 H 0 0 N N N 62.454 -62.482 14.415 -0.484 1.436 2.454 HN14 04T 31 04T H16 H16 H 0 1 N N N 63.493 -64.594 14.927 -2.901 1.460 2.325 H16 04T 32 04T H17 H17 H 0 1 N N N 65.664 -65.590 15.491 -4.933 0.487 1.334 H17 04T 33 04T H19 H19 H 0 1 N N N 67.627 -62.392 13.454 -2.521 -2.038 -1.134 H19 04T 34 04T H20 H20 H 0 1 N N N 65.438 -61.379 12.905 -0.489 -1.057 -0.152 H20 04T 35 04T HN21 HN21 H 0 0 N N N 67.896 -65.616 15.285 -5.019 -2.320 -0.802 HN21 04T 36 04T H23 H23 H 0 1 N N N 70.759 -62.872 14.183 -7.228 -2.314 -1.376 H23 04T 37 04T H23A H23A H 0 0 N N N 69.313 -62.977 13.122 -8.176 -1.125 -0.449 H23A 04T 38 04T H23B H23B H 0 0 N N N 69.193 -62.181 14.728 -7.686 -0.764 -2.122 H23B 04T 39 # 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 04T C1 C2 DOUB Y N 1 04T C1 C6 SING Y N 2 04T C1 H1 SING N N 3 04T C2 C3 SING Y N 4 04T C2 H2 SING N N 5 04T C3 C4 DOUB Y N 6 04T C3 N14 SING N N 7 04T C4 C5 SING Y N 8 04T C4 N11 SING N N 9 04T C5 C6 DOUB Y N 10 04T C5 H5 SING N N 11 04T C6 S7 SING N N 12 04T S7 O8 DOUB N N 13 04T S7 O9 DOUB N N 14 04T S7 C10 SING N N 15 04T C10 H10 SING N N 16 04T C10 H10A SING N N 17 04T C10 H10B SING N N 18 04T N11 O12 DOUB N N 19 04T N11 O13 SING N N 20 04T N14 C15 SING N N 21 04T N14 HN14 SING N N 22 04T C15 C16 DOUB Y N 23 04T C15 C20 SING Y N 24 04T C16 C17 SING Y N 25 04T C16 H16 SING N N 26 04T C17 C18 DOUB Y N 27 04T C17 H17 SING N N 28 04T C18 C19 SING Y N 29 04T C18 N21 SING N N 30 04T C19 C20 DOUB Y N 31 04T C19 H19 SING N N 32 04T C20 H20 SING N N 33 04T N21 C22 SING N N 34 04T N21 HN21 SING N N 35 04T C22 C23 SING N N 36 04T C22 O24 DOUB N N 37 04T C23 H23 SING N N 38 04T C23 H23A SING N N 39 04T C23 H23B SING N N 40 # 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 04T SMILES ACDLabs 12.01 "O=S(=O)(c2cc(c(Nc1ccc(NC(=O)C)cc1)cc2)[N+]([O-])=O)C" 04T InChI InChI 1.03 "InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)" 04T InChIKey InChI 1.03 JXZXJHWSQKISBZ-UHFFFAOYSA-N 04T SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](C)(=O)=O)cc1" 04T SMILES CACTVS 3.370 "CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](C)(=O)=O)cc1" 04T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C" 04T SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C" # 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 04T "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide" 04T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[(4-methylsulfonyl-2-nitro-phenyl)amino]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 04T "Create component" 2012-09-26 RCSB 04T "Initial release" 2013-12-25 RCSB #