data_87D # _chem_comp.id 87D _chem_comp.name "N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _chem_comp.pdbx_modified_date 2017-05-05 _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 400.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87D _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 5UEW _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 87D C4 C1 C 0 1 N N N -12.344 -6.781 -14.724 -3.547 -2.185 -0.794 C4 87D 1 87D C5 C2 C 0 1 N N N -13.337 -7.668 -15.350 -4.104 -2.151 0.490 C5 87D 2 87D C7 C3 C 0 1 Y N N -11.100 -9.094 -11.981 -0.250 -0.497 -0.085 C7 87D 3 87D C8 C4 C 0 1 N N N -14.399 -9.837 -15.413 -4.028 -1.580 2.848 C8 87D 4 87D C10 C5 C 0 1 Y N N -9.729 -9.273 -11.923 -0.083 0.891 -0.105 C10 87D 5 87D C13 C6 C 0 1 Y N N -11.256 -9.834 -9.718 2.117 -0.778 -0.403 C13 87D 6 87D C17 C7 C 0 1 Y N N -7.693 -8.585 -13.058 -0.950 3.051 0.001 C17 87D 7 87D C20 C8 C 0 1 Y N N -5.088 -7.733 -13.240 -0.536 5.785 -0.076 C20 87D 8 87D C21 C9 C 0 1 Y N N -5.483 -8.873 -13.903 -0.803 5.094 -1.244 C21 87D 9 87D C22 C10 C 0 1 Y N N -6.793 -9.295 -13.828 -1.010 3.729 -1.208 C22 87D 10 87D C24 C11 C 0 1 N N N -10.153 -5.332 -13.668 -2.489 -2.261 -3.284 C24 87D 11 87D C28 C12 C 0 1 N N N -14.034 -11.493 -9.497 4.168 -1.518 2.023 C28 87D 12 87D C19 C13 C 0 1 Y N N -5.999 -7.013 -12.496 -0.476 5.112 1.130 C19 87D 13 87D C12 C14 C 0 1 Y N N -9.886 -9.976 -9.664 2.277 0.602 -0.423 C12 87D 14 87D C18 C15 C 0 1 Y N N -7.309 -7.440 -12.394 -0.682 3.747 1.171 C18 87D 15 87D C11 C16 C 0 1 Y N N -9.117 -9.710 -10.770 1.181 1.432 -0.274 C11 87D 16 87D C14 C17 C 0 1 Y N N -11.870 -9.385 -10.874 0.856 -1.329 -0.234 C14 87D 17 87D C1 C18 C 0 1 N N N -12.720 -9.312 -13.732 -2.188 -1.072 1.331 C1 87D 18 87D C2 C19 C 0 1 N N N -11.796 -8.547 -13.148 -1.601 -1.080 0.102 C2 87D 19 87D C3 C20 C 0 1 N N N -11.615 -7.207 -13.681 -2.292 -1.650 -0.999 C3 87D 20 87D N6 N1 N 0 1 N N N -13.453 -8.917 -14.807 -3.424 -1.603 1.513 N6 87D 21 87D N16 N2 N 0 1 N N N -11.917 -10.159 -8.493 3.229 -1.613 -0.554 N16 87D 22 87D O9 O1 O 0 1 N N N -13.980 -7.279 -16.308 -5.215 -2.621 0.682 O9 87D 23 87D O26 O2 O 0 1 N N N -13.936 -10.647 -7.040 4.891 0.075 0.008 O26 87D 24 87D O27 O3 O 0 1 N N N -14.066 -8.878 -8.823 5.522 -2.313 -0.134 O27 87D 25 87D O15 O4 O 0 1 N N N -9.007 -9.025 -13.076 -1.159 1.709 0.040 O15 87D 26 87D O23 O5 O 0 1 N N N -10.708 -6.445 -12.977 -1.727 -1.669 -2.230 O23 87D 27 87D S25 S1 S 0 1 N N N -13.607 -10.181 -8.377 4.623 -1.294 0.282 S25 87D 28 87D H30 H1 H 0 1 N N N -12.201 -5.781 -15.106 -4.092 -2.628 -1.615 H30 87D 29 87D H31 H2 H 0 1 N N N -14.380 -10.794 -14.871 -5.013 -2.045 2.809 H31 87D 30 87D H32 H3 H 0 1 N N N -15.411 -9.408 -15.363 -3.393 -2.129 3.543 H32 87D 31 87D H33 H4 H 0 1 N N N -14.124 -10.006 -16.464 -4.126 -0.547 3.184 H33 87D 32 87D H40 H5 H 0 1 N N N -4.062 -7.402 -13.303 -0.375 6.853 -0.106 H40 87D 33 87D H41 H6 H 0 1 N N N -4.766 -9.437 -14.482 -0.849 5.623 -2.185 H41 87D 34 87D H42 H7 H 0 1 N N N -7.113 -10.174 -14.367 -1.218 3.190 -2.121 H42 87D 35 87D H43 H8 H 0 1 N N N -9.448 -4.805 -13.008 -2.697 -3.303 -3.041 H43 87D 36 87D H44 H9 H 0 1 N N N -9.622 -5.685 -14.565 -3.429 -1.722 -3.401 H44 87D 37 87D H45 H10 H 0 1 N N N -10.960 -4.646 -13.966 -1.923 -2.211 -4.214 H45 87D 38 87D H48 H11 H 0 1 N N N -15.127 -11.617 -9.518 3.825 -2.540 2.181 H48 87D 39 87D H47 H12 H 0 1 N N N -13.674 -11.245 -10.506 5.037 -1.325 2.653 H47 87D 40 87D H46 H13 H 0 1 N N N -13.566 -12.430 -9.160 3.370 -0.822 2.283 H46 87D 41 87D H39 H14 H 0 1 N N N -5.687 -6.111 -11.991 -0.268 5.654 2.041 H39 87D 42 87D H35 H15 H 0 1 N N N -9.415 -10.298 -8.747 3.260 1.028 -0.554 H35 87D 43 87D H38 H16 H 0 1 N N N -8.022 -6.885 -11.803 -0.636 3.221 2.114 H38 87D 44 87D H34 H17 H 0 1 N N N -8.046 -9.842 -10.736 1.311 2.504 -0.290 H34 87D 45 87D H36 H18 H 0 1 N N N -12.943 -9.263 -10.909 0.732 -2.402 -0.219 H36 87D 46 87D H29 H19 H 0 1 N N N -12.895 -10.299 -13.329 -1.664 -0.639 2.170 H29 87D 47 87D H37 H20 H 0 1 N N N -11.605 -11.074 -8.238 3.184 -2.378 -1.148 H37 87D 48 # 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 87D C4 C5 SING N N 1 87D C4 C3 DOUB N N 2 87D C5 N6 SING N N 3 87D C5 O9 DOUB N N 4 87D C7 C10 DOUB Y N 5 87D C7 C14 SING Y N 6 87D C7 C2 SING N N 7 87D C8 N6 SING N N 8 87D C10 C11 SING Y N 9 87D C10 O15 SING N N 10 87D C13 C12 SING Y N 11 87D C13 C14 DOUB Y N 12 87D C13 N16 SING N N 13 87D C17 C22 DOUB Y N 14 87D C17 C18 SING Y N 15 87D C17 O15 SING N N 16 87D C20 C21 DOUB Y N 17 87D C20 C19 SING Y N 18 87D C21 C22 SING Y N 19 87D C24 O23 SING N N 20 87D C28 S25 SING N N 21 87D C19 C18 DOUB Y N 22 87D C12 C11 DOUB Y N 23 87D C1 C2 DOUB N N 24 87D C1 N6 SING N N 25 87D C2 C3 SING N N 26 87D C3 O23 SING N N 27 87D N16 S25 SING N N 28 87D O26 S25 DOUB N N 29 87D O27 S25 DOUB N N 30 87D C4 H30 SING N N 31 87D C8 H31 SING N N 32 87D C8 H32 SING N N 33 87D C8 H33 SING N N 34 87D C20 H40 SING N N 35 87D C21 H41 SING N N 36 87D C22 H42 SING N N 37 87D C24 H43 SING N N 38 87D C24 H44 SING N N 39 87D C24 H45 SING N N 40 87D C28 H48 SING N N 41 87D C28 H47 SING N N 42 87D C28 H46 SING N N 43 87D C19 H39 SING N N 44 87D C12 H35 SING N N 45 87D C18 H38 SING N N 46 87D C11 H34 SING N N 47 87D C14 H36 SING N N 48 87D C1 H29 SING N N 49 87D N16 H37 SING N N 50 # 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 87D SMILES ACDLabs 12.01 "C=3C(N(C)C=C(c1c(ccc(c1)NS(C)(=O)=O)Oc2ccccc2)C=3OC)=O" 87D InChI InChI 1.03 "InChI=1S/C20H20N2O5S/c1-22-13-17(19(26-2)12-20(22)23)16-11-14(21-28(3,24)25)9-10-18(16)27-15-7-5-4-6-8-15/h4-13,21H,1-3H3" 87D InChIKey InChI 1.03 RHNWTJMCFPHSQX-UHFFFAOYSA-N 87D SMILES_CANONICAL CACTVS 3.385 "COC1=CC(=O)N(C)C=C1c2cc(N[S](C)(=O)=O)ccc2Oc3ccccc3" 87D SMILES CACTVS 3.385 "COC1=CC(=O)N(C)C=C1c2cc(N[S](C)(=O)=O)ccc2Oc3ccccc3" 87D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(C(=CC1=O)OC)c2cc(ccc2Oc3ccccc3)NS(=O)(=O)C" 87D SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(C(=CC1=O)OC)c2cc(ccc2Oc3ccccc3)NS(=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 87D "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide" 87D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(4-methoxy-1-methyl-6-oxidanylidene-pyridin-3-yl)-4-phenoxy-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 87D "Create component" 2017-01-10 RCSB 87D "Initial release" 2017-05-10 RCSB #