data_HPW # _chem_comp.id HPW _chem_comp.name "N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-14 _chem_comp.pdbx_modified_date 2013-11-01 _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 449.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HPW _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 3W0U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HPW C14 C14 C 0 1 N N N 20.405 -3.414 -1.073 -3.176 -2.767 -2.543 C14 HPW 1 HPW C7 C7 C 0 1 Y N N 24.714 -1.523 -3.031 -1.650 1.175 -0.294 C7 HPW 2 HPW C8 C8 C 0 1 Y N N 25.683 -2.502 -3.324 -0.320 0.938 0.020 C8 HPW 3 HPW C9 C9 C 0 1 Y N N 23.358 -1.820 -3.116 -2.571 0.137 -0.254 C9 HPW 4 HPW C10 C10 C 0 1 Y N N 22.953 -3.095 -3.484 -2.164 -1.143 0.098 C10 HPW 5 HPW C1 C1 C 0 1 N N N 27.766 -0.240 -2.439 -1.761 3.657 1.805 C1 HPW 6 HPW S2 S2 S 0 1 N N N 26.221 0.021 -1.614 -2.917 3.383 0.434 S2 HPW 7 HPW O3 O3 O 0 1 N N N 26.168 1.454 -1.168 -3.986 2.541 0.844 O3 HPW 8 HPW O4 O4 O 0 1 N N N 26.045 -0.863 -0.411 -3.165 4.598 -0.260 O4 HPW 9 HPW N5 N5 N 0 1 N N N 25.037 -0.277 -2.678 -2.064 2.462 -0.647 N5 HPW 10 HPW N11 N11 N 0 1 N N N 21.678 -3.437 -3.595 -3.094 -2.185 0.138 N11 HPW 11 HPW S13 S13 S 0 1 N N N 20.429 -2.825 -2.761 -4.188 -2.366 -1.092 S13 HPW 12 HPW O15 O15 O 0 1 N N N 19.189 -3.282 -3.446 -4.773 -1.079 -1.232 O15 HPW 13 HPW O16 O16 O 0 1 N N N 20.494 -1.329 -2.769 -4.970 -3.487 -0.703 O16 HPW 14 HPW C17 C17 C 0 1 Y N N 23.908 -4.063 -3.772 -0.834 -1.390 0.408 C17 HPW 15 HPW C18 C18 C 0 1 Y N N 25.273 -3.791 -3.682 0.093 -0.348 0.372 C18 HPW 16 HPW C19 C19 C 0 1 N N N 26.166 -4.812 -4.029 1.510 -0.606 0.702 C19 HPW 17 HPW C20 C20 C 0 1 N N N 27.183 -5.301 -3.215 2.492 -0.125 -0.114 C20 HPW 18 HPW N21 N21 N 0 1 N N N 25.992 -5.354 -5.328 1.825 -1.320 1.826 N21 HPW 19 HPW O22 O22 O 0 1 N N N 24.983 -4.881 -6.151 0.786 -1.802 2.658 O22 HPW 20 HPW C24 C24 C 0 1 N N N 26.805 -6.360 -5.801 3.106 -1.571 2.153 C24 HPW 21 HPW O25 O25 O 0 1 N N N 26.597 -6.790 -6.939 3.362 -2.211 3.161 O25 HPW 22 HPW C26 C26 C 0 1 N N N 27.821 -6.851 -4.980 4.147 -1.102 1.341 C26 HPW 23 HPW C27 C27 C 0 1 N N N 28.013 -6.331 -3.690 3.843 -0.371 0.200 C27 HPW 24 HPW C28 C28 C 0 1 Y N N 29.050 -6.839 -2.891 4.924 0.137 -0.677 C28 HPW 25 HPW C29 C29 C 0 1 Y N N 29.833 -5.965 -2.119 5.128 1.510 -0.813 C29 HPW 26 HPW C30 C30 C 0 1 Y N N 30.876 -6.473 -1.337 6.136 1.977 -1.631 C30 HPW 27 HPW C31 C31 C 0 1 Y N N 31.142 -7.846 -1.317 6.944 1.087 -2.315 C31 HPW 28 HPW C32 C32 C 0 1 Y N N 30.369 -8.719 -2.079 6.746 -0.276 -2.185 C32 HPW 29 HPW C33 C33 C 0 1 Y N N 29.324 -8.211 -2.866 5.745 -0.755 -1.365 C33 HPW 30 HPW H1 H1 H 0 1 N N N 19.545 -2.977 -0.544 -2.620 -3.685 -2.355 H1 HPW 31 HPW H2 H2 H 0 1 N N N 20.319 -4.511 -1.069 -3.822 -2.905 -3.409 H2 HPW 32 HPW H3 H3 H 0 1 N N N 21.336 -3.117 -0.568 -2.478 -1.952 -2.736 H3 HPW 33 HPW H4 H4 H 0 1 N N N 26.734 -2.260 -3.273 0.395 1.747 -0.009 H4 HPW 34 HPW H5 H5 H 0 1 N N N 22.622 -1.060 -2.896 -3.607 0.326 -0.494 H5 HPW 35 HPW H6 H6 H 0 1 N N N 28.593 -0.045 -1.740 -1.401 2.697 2.174 H6 HPW 36 HPW H7 H7 H 0 1 N N N 27.822 -1.280 -2.792 -0.917 4.252 1.456 H7 HPW 37 HPW H8 H8 H 0 1 N N N 27.843 0.443 -3.298 -2.271 4.187 2.609 H8 HPW 38 HPW H9 H9 H 0 1 N N N 25.289 0.199 -3.521 -1.852 2.816 -1.525 H9 HPW 39 HPW H10 H10 H 0 1 N N N 21.450 -3.276 -4.555 -3.099 -2.802 0.886 H10 HPW 40 HPW H11 H11 H 0 1 N N N 23.585 -5.049 -4.073 -0.518 -2.385 0.681 H11 HPW 41 HPW H12 H12 H 0 1 N N N 27.333 -4.893 -2.227 2.235 0.441 -0.997 H12 HPW 42 HPW H13 H13 H 0 1 N N N 25.001 -5.350 -6.977 1.097 -2.296 3.430 H13 HPW 43 HPW H14 H14 H 0 1 N N N 28.466 -7.639 -5.340 5.175 -1.303 1.603 H14 HPW 44 HPW H15 H15 H 0 1 N N N 29.631 -4.904 -2.129 4.497 2.206 -0.280 H15 HPW 45 HPW H16 H16 H 0 1 N N N 31.479 -5.801 -0.745 6.294 3.040 -1.737 H16 HPW 46 HPW H17 H17 H 0 1 N N N 31.948 -8.230 -0.710 7.732 1.457 -2.954 H17 HPW 47 HPW H18 H18 H 0 1 N N N 30.572 -9.780 -2.064 7.380 -0.966 -2.722 H18 HPW 48 HPW H19 H19 H 0 1 N N N 28.725 -8.886 -3.459 5.595 -1.820 -1.260 H19 HPW 49 # 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 HPW O25 C24 DOUB N N 1 HPW O22 N21 SING N N 2 HPW C24 N21 SING N N 3 HPW C24 C26 SING N N 4 HPW N21 C19 SING N N 5 HPW C26 C27 DOUB N N 6 HPW C19 C18 SING N N 7 HPW C19 C20 DOUB N N 8 HPW C17 C18 DOUB Y N 9 HPW C17 C10 SING Y N 10 HPW C27 C20 SING N N 11 HPW C27 C28 SING N N 12 HPW C18 C8 SING Y N 13 HPW N11 C10 SING N N 14 HPW N11 S13 SING N N 15 HPW C10 C9 DOUB Y N 16 HPW O15 S13 DOUB N N 17 HPW C8 C7 DOUB Y N 18 HPW C9 C7 SING Y N 19 HPW C7 N5 SING N N 20 HPW C28 C33 DOUB Y N 21 HPW C28 C29 SING Y N 22 HPW C33 C32 SING Y N 23 HPW O16 S13 DOUB N N 24 HPW S13 C14 SING N N 25 HPW N5 S2 SING N N 26 HPW C1 S2 SING N N 27 HPW C29 C30 DOUB Y N 28 HPW C32 C31 DOUB Y N 29 HPW S2 O3 DOUB N N 30 HPW S2 O4 DOUB N N 31 HPW C30 C31 SING Y N 32 HPW C14 H1 SING N N 33 HPW C14 H2 SING N N 34 HPW C14 H3 SING N N 35 HPW C8 H4 SING N N 36 HPW C9 H5 SING N N 37 HPW C1 H6 SING N N 38 HPW C1 H7 SING N N 39 HPW C1 H8 SING N N 40 HPW N5 H9 SING N N 41 HPW N11 H10 SING N N 42 HPW C17 H11 SING N N 43 HPW C20 H12 SING N N 44 HPW O22 H13 SING N N 45 HPW C26 H14 SING N N 46 HPW C29 H15 SING N N 47 HPW C30 H16 SING N N 48 HPW C31 H17 SING N N 49 HPW C32 H18 SING N N 50 HPW C33 H19 SING N N 51 # 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 HPW SMILES ACDLabs 12.01 "O=C3C=C(c1ccccc1)C=C(c2cc(NS(=O)(=O)C)cc(NS(=O)(=O)C)c2)N3O" HPW InChI InChI 1.03 "InChI=1S/C19H19N3O6S2/c1-29(25,26)20-16-8-15(9-17(12-16)21-30(2,27)28)18-10-14(11-19(23)22(18)24)13-6-4-3-5-7-13/h3-12,20-21,24H,1-2H3" HPW InChIKey InChI 1.03 AKWZUDBNQVPNBK-UHFFFAOYSA-N HPW SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)Nc1cc(N[S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)c3ccccc3" HPW SMILES CACTVS 3.370 "C[S](=O)(=O)Nc1cc(N[S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)c3ccccc3" HPW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)N2O)c3ccccc3" HPW SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)N2O)c3ccccc3" # 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 HPW "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-[5-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)benzene-1,3-diyl]dimethanesulfonamide" HPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(methylsulfonylamino)-5-(1-oxidanyl-6-oxidanylidene-4-phenyl-pyridin-2-yl)phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HPW "Create component" 2012-11-14 PDBJ HPW "Initial release" 2013-11-06 RCSB #