data_1SE # _chem_comp.id 1SE _chem_comp.name "N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-17 _chem_comp.pdbx_modified_date 2014-10-10 _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 378.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SE _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 4KPX _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 1SE C1 C1 C 0 1 Y N N -5.805 20.205 65.349 -8.551 0.023 1.317 C1 1SE 1 1SE C2 C2 C 0 1 Y N N -5.463 18.869 65.432 -9.008 0.835 0.291 C2 1SE 2 1SE C3 C3 C 0 1 Y N N -5.763 18.175 66.585 -8.125 1.247 -0.694 C3 1SE 3 1SE N4 N4 N 0 1 Y N N -6.379 18.725 67.641 -6.863 0.878 -0.667 N4 1SE 4 1SE C5 C5 C 0 1 Y N N -6.691 20.029 67.528 -6.385 0.101 0.297 C5 1SE 5 1SE C6 C6 C 0 1 Y N N -6.434 20.810 66.420 -7.216 -0.351 1.320 C6 1SE 6 1SE C7 C7 C 0 1 N N N -7.371 20.632 68.694 -4.956 -0.289 0.286 C7 1SE 7 1SE O8 O8 O 0 1 N N N -7.971 19.909 69.490 -4.513 -1.000 1.166 O8 1SE 8 1SE N9 N9 N 0 1 N N N -7.215 22.006 68.777 -4.147 0.145 -0.701 N9 1SE 9 1SE C10 C10 C 0 1 Y N N -7.900 22.813 69.710 -2.778 -0.143 -0.661 C10 1SE 10 1SE C11 C11 C 0 1 Y N N -8.285 24.077 69.301 -1.859 0.785 -1.134 C11 1SE 11 1SE C12 C12 C 0 1 Y N N -8.959 24.895 70.185 -0.509 0.501 -1.095 C12 1SE 12 1SE C13 C13 C 0 1 Y N N -9.248 24.483 71.475 -0.069 -0.713 -0.582 C13 1SE 13 1SE C14 C14 C 0 1 Y N N -8.815 23.243 71.893 -0.988 -1.641 -0.109 C14 1SE 14 1SE C15 C15 C 0 1 Y N N -8.152 22.410 71.011 -2.338 -1.354 -0.143 C15 1SE 15 1SE N16 N16 N 0 1 N N N -9.953 25.308 72.375 1.300 -1.000 -0.542 N16 1SE 16 1SE C17 C17 C 0 1 N N N -10.906 26.249 72.001 2.189 -0.016 -0.302 C17 1SE 17 1SE O18 O18 O 0 1 N N N -11.238 26.496 70.853 1.810 1.135 -0.204 O18 1SE 18 1SE C19 C19 C 0 1 Y N N -11.524 27.046 73.085 3.623 -0.335 -0.158 C19 1SE 19 1SE C20 C20 C 0 1 Y N N -12.334 28.128 72.765 4.061 -1.657 -0.276 C20 1SE 20 1SE C21 C21 C 0 1 Y N N -12.929 28.873 73.764 5.400 -1.950 -0.141 C21 1SE 21 1SE C22 C22 C 0 1 Y N N -12.684 28.537 75.081 6.314 -0.935 0.111 C22 1SE 22 1SE C23 C23 C 0 1 Y N N -11.874 27.463 75.399 5.882 0.381 0.229 C23 1SE 23 1SE C24 C24 C 0 1 Y N N -11.293 26.707 74.401 4.546 0.684 0.090 C24 1SE 24 1SE N25 N25 N 1 1 N N N -11.624 27.056 76.777 6.860 1.459 0.499 N25 1SE 25 1SE O26 O26 O -1 1 N N N -12.545 27.106 77.587 8.043 1.193 0.617 O26 1SE 26 1SE O27 O27 O 0 1 N N N -10.500 26.643 77.064 6.482 2.613 0.602 O27 1SE 27 1SE O28 O28 O 0 1 N N N -13.293 29.270 76.069 7.633 -1.228 0.244 O28 1SE 28 1SE H1 H1 H 0 1 N N N -5.583 20.771 64.456 -9.219 -0.308 2.099 H1 1SE 29 1SE H2 H2 H 0 1 N N N -4.969 18.376 64.608 -10.043 1.143 0.260 H2 1SE 30 1SE H3 H3 H 0 1 N N N -5.487 17.132 66.640 -8.478 1.880 -1.495 H3 1SE 31 1SE H4 H4 H 0 1 N N N -6.713 21.853 66.391 -6.826 -0.983 2.104 H4 1SE 32 1SE H5 H5 H 0 1 N N N -6.583 22.450 68.142 -4.514 0.656 -1.439 H5 1SE 33 1SE H6 H6 H 0 1 N N N -8.061 24.420 68.302 -2.201 1.728 -1.534 H6 1SE 34 1SE H7 H7 H 0 1 N N N -9.268 25.879 69.863 0.206 1.222 -1.463 H7 1SE 35 1SE H8 H8 H 0 1 N N N -8.994 22.922 72.909 -0.646 -2.585 0.289 H8 1SE 36 1SE H9 H9 H 0 1 N N N -7.827 21.434 71.340 -3.052 -2.074 0.230 H9 1SE 37 1SE H10 H10 H 0 1 N N N -9.754 25.210 73.350 1.610 -1.908 -0.687 H10 1SE 38 1SE H11 H11 H 0 1 N N N -12.499 28.388 71.730 3.352 -2.447 -0.472 H11 1SE 39 1SE H12 H12 H 0 1 N N N -13.575 29.704 73.520 5.740 -2.971 -0.232 H12 1SE 40 1SE H13 H13 H 0 1 N N N -10.667 25.862 74.648 4.212 1.707 0.178 H13 1SE 41 1SE H14 H14 H 0 1 N N N -13.245 28.796 76.891 8.128 -1.199 -0.586 H14 1SE 42 # 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 1SE C1 C2 DOUB Y N 1 1SE C1 C6 SING Y N 2 1SE C2 C3 SING Y N 3 1SE C6 C5 DOUB Y N 4 1SE C3 N4 DOUB Y N 5 1SE C5 N4 SING Y N 6 1SE C5 C7 SING N N 7 1SE C7 N9 SING N N 8 1SE C7 O8 DOUB N N 9 1SE N9 C10 SING N N 10 1SE C11 C10 DOUB Y N 11 1SE C11 C12 SING Y N 12 1SE C10 C15 SING Y N 13 1SE C12 C13 DOUB Y N 14 1SE O18 C17 DOUB N N 15 1SE C15 C14 DOUB Y N 16 1SE C13 C14 SING Y N 17 1SE C13 N16 SING N N 18 1SE C17 N16 SING N N 19 1SE C17 C19 SING N N 20 1SE C20 C19 DOUB Y N 21 1SE C20 C21 SING Y N 22 1SE C19 C24 SING Y N 23 1SE C21 C22 DOUB Y N 24 1SE C24 C23 DOUB Y N 25 1SE C22 C23 SING Y N 26 1SE C22 O28 SING N N 27 1SE C23 N25 SING N N 28 1SE N25 O27 DOUB N N 29 1SE N25 O26 SING N N 30 1SE C1 H1 SING N N 31 1SE C2 H2 SING N N 32 1SE C3 H3 SING N N 33 1SE C6 H4 SING N N 34 1SE N9 H5 SING N N 35 1SE C11 H6 SING N N 36 1SE C12 H7 SING N N 37 1SE C14 H8 SING N N 38 1SE C15 H9 SING N N 39 1SE N16 H10 SING N N 40 1SE C20 H11 SING N N 41 1SE C21 H12 SING N N 42 1SE C24 H13 SING N N 43 1SE O28 H14 SING N N 44 # 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 1SE SMILES ACDLabs 12.01 "O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3" 1SE InChI InChI 1.03 "InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)" 1SE InChIKey InChI 1.03 QFXQBOSIGGGQEW-UHFFFAOYSA-N 1SE SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2" 1SE SMILES CACTVS 3.370 "Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2" 1SE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O" 1SE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[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 1SE "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide" 1SE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[(3-nitro-4-oxidanyl-phenyl)carbonylamino]phenyl]pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1SE "Create component" 2013-05-17 RCSB 1SE "Initial release" 2014-10-15 RCSB #